[(3-{[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(quinolin-5-ylmethyl)amine

• ChemBase编号: 392373
• 分子式: C32H35N3O4
• 平均质量: 525.638
• 单一同位素质量: 525.26275662
• SMILES: C(=O)(c1c(OC)cccc1OC)N1CCC(Oc2cc(CN(Cc3c4c(nccc4)ccc3)C)ccc2)CC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCC(CC1)Oc1cccc(c1)CN(Cc1cccc2c1cccn2)C)OC
• InChI: InChI=1S/C32H35N3O4/c1-34(22-24-9-5-12-28-27(24)11-7-17-33-28)21-23-8-4-10-26(20-23)39-25-15-18-35(19-16-25)32(36)31-29(37-2)13-6-14-30(31)38-3/h4-14,17,20,25H,15-16,18-19,21-22H2,1-3H3
• InChIKey: BJAJXNOFUHBEDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(quinolin-5-ylmethyl)amine
• IUPAC传统名: [(3-{[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(quinolin-5-ylmethyl)amine
• 别名: (3-{[1-(2,6-dimethoxybenzoyl)-4-piperidinyl]oxy}benzyl)methyl(5-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2815889
• LogD (pH = 7.4): 2.9192948
• Log P: 4.4316316
• 摩尔折射率: 152.917 cm^3
• 极化性: 60.223278 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: 3.87
• LOG S: -5.07
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7