[(3-{[1-(4-methoxybenzoyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(quinolin-5-ylmethyl)amine

• ChemBase编号: 408915
• 分子式: C31H33N3O3
• 平均质量: 495.61202
• 单一同位素质量: 495.25219193
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3c4c(nccc4)ccc3)C)ccc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC(CC1)Oc1cccc(c1)CN(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C31H33N3O3/c1-33(22-25-7-4-10-30-29(25)9-5-17-32-30)21-23-6-3-8-28(20-23)37-27-15-18-34(19-16-27)31(35)24-11-13-26(36-2)14-12-24/h3-14,17,20,27H,15-16,18-19,21-22H2,1-2H3
• InChIKey: QHSYPAMVWCSSRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.43926
• LogD (pH = 7.4): 3.076966
• Log P: 4.5893025
• 摩尔折射率: 146.4538 cm^3
• 极化性: 57.721527 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.01
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7