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

• ChemBase编号: 530610
• 分子式: C30H41N3O4
• 平均质量: 507.66424
• 单一同位素质量: 507.30970681
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)N2CCOCC2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)[C@@H]1CCN(C[C@@H]1CCC(=O)N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C30H41N3O4/c1-35-28-18-24-10-13-33(22-26(24)19-29(28)36-2)27-11-12-31(20-23-6-4-3-5-7-23)21-25(27)8-9-30(34)32-14-16-37-17-15-32/h3-7,18-19,25,27H,8-17,20-22H2,1-2H3/t25-,27+/m0/s1
• InChIKey: VEZCZIBUPANBLB-AHKZPQOWSA-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-(morpholin-4-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-(morpholin-4-yl)propan-1-one
• 别名: 2-{(3S*,4R*)-1-benzyl-3-[3-(4-morpholinyl)-3-oxopropyl]-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): -1.7429339
• LogD (pH = 7.4): 0.8747225
• Log P: 2.860596
• 摩尔折射率: 146.8743 cm^3
• 极化性: 57.108383 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.55
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 6