[(3-{[1-(3,4-dimethoxybenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 827841
• 分子式: C26H32N2O5S2
• 平均质量: 516.67268
• 单一同位素质量: 516.17526413
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(CN(Cc3cscc3)C)ccc2)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N1CCC(CC1)Oc1cccc(c1)CN(Cc1cscc1)C
• InChI: InChI=1S/C26H32N2O5S2/c1-27(18-21-11-14-34-19-21)17-20-5-4-6-23(15-20)33-22-9-12-28(13-10-22)35(29,30)24-7-8-25(31-2)26(16-24)32-3/h4-8,11,14-16,19,22H,9-10,12-13,17-18H2,1-3H3
• InChIKey: JDCJESILZHNNAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(3,4-dimethoxybenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(3-{[1-(3,4-dimethoxybenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-3-ylmethyl)amine
• 别名: 1-[3-({1-[(3,4-dimethoxyphenyl)sulfonyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2344114
• LogD (pH = 7.4): 3.0071752
• Log P: 3.8098092
• 摩尔折射率: 139.181 cm^3
• 极化性: 54.68937 Å^3
• 极化表面积: 68.31 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: 7
• 质子供体: 0
• Log P: 3.99
• LOG S: -3.49
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7