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

• ChemBase编号: 397179
• 分子式: C33H47FN4O3
• 平均质量: 566.7496832
• 单一同位素质量: 566.3632196
• SMILES: N1([C@H]2[C@H](CN(CC2)CC(C)C)CCC(=O)N2CCN(c3ccc(cc3)F)CC2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)[C@@H]1CCN(C[C@@H]1CCC(=O)N1CCN(CC1)c1ccc(cc1)F)CC(C)C
• InChI: InChI=1S/C33H47FN4O3/c1-24(2)21-35-13-12-30(38-14-11-25-19-31(40-3)32(41-4)20-27(25)23-38)26(22-35)5-10-33(39)37-17-15-36(16-18-37)29-8-6-28(34)7-9-29/h6-9,19-20,24,26,30H,5,10-18,21-23H2,1-4H3/t26-,30+/m0/s1
• InChIKey: HQDMUIKVXDNPQQ-FREGXXQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.33330098
• LogD (pH = 7.4): 1.8986936
• Log P: 4.4798684
• 摩尔折射率: 163.6964 cm^3
• 极化性: 62.733665 Å^3
• 极化表面积: 48.49 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: 3.44
• LOG S: -5.29
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 6