[(3-{2-[1-(2,3-dimethoxybenzoyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(quinolin-8-ylmethyl)amine

• ChemBase编号: 427931
• 分子式: C34H39N3O4
• 平均质量: 553.69116
• 单一同位素质量: 553.29405674
• SMILES: C(=O)(c1c(c(OC)ccc1)OC)N1C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1OC)C(=O)N1CCCCC1CCOc1cccc(c1)CN(Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C34H39N3O4/c1-36(24-27-12-7-11-26-13-9-19-35-32(26)27)23-25-10-6-15-29(22-25)41-21-18-28-14-4-5-20-37(28)34(38)30-16-8-17-31(39-2)33(30)40-3/h6-13,15-17,19,22,28H,4-5,14,18,20-21,23-24H2,1-3H3
• InChIKey: QDUVGLSMEJDKNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{2-[1-(2,3-dimethoxybenzoyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(quinolin-8-ylmethyl)amine
• IUPAC传统名: [(3-{2-[1-(2,3-dimethoxybenzoyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(quinolin-8-ylmethyl)amine
• 别名: (3-{2-[1-(2,3-dimethoxybenzoyl)-2-piperidinyl]ethoxy}benzyl)methyl(8-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4020178
• LogD (pH = 7.4): 4.1212096
• Log P: 5.393563
• 摩尔折射率: 162.1626 cm^3
• 极化性: 63.91306 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.18
• LOG S: -5.53
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9