[(4-{[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine

• ChemBase编号: 822461
• 分子式: C32H35N3O4
• 平均质量: 525.638
• 单一同位素质量: 525.26275662
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(CN(Cc3cc4c(nccc4)cc3)C)cc2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCC(CC1)Oc1ccc(cc1)CN(Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C32H35N3O4/c1-34(22-24-11-14-29-25(20-24)6-5-17-33-29)21-23-9-12-26(13-10-23)39-27-15-18-35(19-16-27)32(36)28-7-4-8-30(37-2)31(28)38-3/h4-14,17,20,27H,15-16,18-19,21-22H2,1-3H3
• InChIKey: YFLKTCBLATYIKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: [(4-{[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• 别名: (4-{[1-(2,3-dimethoxybenzoyl)-4-piperidinyl]oxy}benzyl)methyl(6-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4399024
• LogD (pH = 7.4): 3.174931
• Log P: 4.4316316
• 摩尔折射率: 152.917 cm^3
• 极化性: 60.221962 Å^3
• 极化表面积: 64.13 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: 6
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.94
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7