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

• ChemBase编号: 634353
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3c4c(nccc4)ccc3)C)ccc2)CC1)C1CC1
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cccc(c1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C27H31N3O2/c1-29(19-22-6-3-9-26-25(22)8-4-14-28-26)18-20-5-2-7-24(17-20)32-23-12-15-30(16-13-23)27(31)21-10-11-21/h2-9,14,17,21,23H,10-13,15-16,18-19H2,1H3
• InChIKey: VGUIYGIQIBAGSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.52255297
• LogD (pH = 7.4): 2.160259
• Log P: 3.6725957
• 摩尔折射率: 126.7193 cm^3
• 极化性: 50.62852 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.77
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7