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

• ChemBase编号: 468117
• 分子式: C30H30ClN3O2
• 平均质量: 500.0311
• 单一同位素质量: 499.2026549
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C30H30ClN3O2/c1-33(21-23-9-12-29-24(18-23)5-3-15-32-29)20-22-7-10-27(11-8-22)36-28-13-16-34(17-14-28)30(35)25-4-2-6-26(31)19-25/h2-12,15,18-19,28H,13-14,16-17,20-21H2,1H3
• InChIKey: FSDDWSLLRYXCFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3592896
• LogD (pH = 7.4): 4.0943184
• Log P: 5.351019
• 摩尔折射率: 144.7954 cm^3
• 极化性: 57.050888 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -6.19
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7