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

• ChemBase编号: 386428
• 分子式: C31H35N3O5S
• 平均质量: 561.6917
• 单一同位素质量: 561.22974224
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N1CCC(CC1)Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCC(CC1)Oc1ccc(cc1)CN(Cc1ccc2c(c1)cccn2)C)OC
• InChI: InChI=1S/C31H35N3O5S/c1-33(22-24-8-12-29-25(19-24)5-4-16-32-29)21-23-6-9-26(10-7-23)39-27-14-17-34(18-15-27)40(35,36)31-20-28(37-2)11-13-30(31)38-3/h4-13,16,19-20,27H,14-15,17-18,21-22H2,1-3H3
• InChIKey: LCCZMJFAFLRPJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{[1-(2,5-dimethoxybenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: [(4-{[1-(2,5-dimethoxybenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• 别名: 1-[4-({1-[(2,5-dimethoxyphenyl)sulfonyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-(6-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1952937
• LogD (pH = 7.4): 2.9303224
• Log P: 4.1870217
• 摩尔折射率: 155.9965 cm^3
• 极化性: 62.64046 Å^3
• 极化表面积: 81.2 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: 8
• 质子供体: 0
• Log P: 4.1
• LOG S: -4.06
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 7