3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]propan-1-one

• ChemBase编号: 421980
• 分子式: C37H44FN3O3
• 平均质量: 597.7619632
• 单一同位素质量: 597.3366705
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)N2CC=C(c3ccc(cc3)F)CC2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)[C@@H]1CCN(C[C@@H]1CCC(=O)N1CCC(=CC1)c1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C37H44FN3O3/c1-43-35-22-30-16-21-41(26-32(30)23-36(35)44-2)34-17-18-39(24-27-6-4-3-5-7-27)25-31(34)10-13-37(42)40-19-14-29(15-20-40)28-8-11-33(38)12-9-28/h3-9,11-12,14,22-23,31,34H,10,13,15-21,24-26H2,1-2H3/t31-,34+/m0/s1
• InChIKey: CQGPQEJLEMKRAS-AFPLUKJUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
• 别名: 2-((3S*,4R*)-1-benzyl-3-{3-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-3-oxopropyl}-4-piperidinyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.77851886
• LogD (pH = 7.4): 3.3961754
• Log P: 5.382049
• 摩尔折射率: 175.4978 cm^3
• 极化性: 67.33696 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.92
• LOG S: -6.47
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7