[(3-{[1-(4-methoxybenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 325437
• 分子式: C25H30N2O4S2
• 平均质量: 486.6467
• 单一同位素质量: 486.16469945
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(CN(Cc3sccc3)C)ccc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCC(CC1)Oc1cccc(c1)CN(Cc1cccs1)C
• InChI: InChI=1S/C25H30N2O4S2/c1-26(19-24-7-4-16-32-24)18-20-5-3-6-23(17-20)31-22-12-14-27(15-13-22)33(28,29)25-10-8-21(30-2)9-11-25/h3-11,16-17,22H,12-15,18-19H2,1-2H3
• InChIKey: XRTZHTOWZAFHLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(4-methoxybenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: [(3-{[1-(4-methoxybenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[3-({1-[(4-methoxyphenyl)sulfonyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3357177
• LogD (pH = 7.4): 3.1037784
• Log P: 4.09992
• 摩尔折射率: 132.5019 cm^3
• 极化性: 52.16187 Å^3
• 极化表面积: 59.08 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: 6
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.05
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7