[(3-{[1-(2,5-dimethoxybenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine

• ChemBase编号: 659058
• 分子式: C32H36N2O5S
• 平均质量: 560.70364
• 单一同位素质量: 560.23449326
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N1CCC(Oc2cc(CN(Cc3c4c(ccc3)cccc4)C)ccc2)CC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCC(CC1)Oc1cccc(c1)CN(Cc1cccc2c1cccc2)C)OC
• InChI: InChI=1S/C32H36N2O5S/c1-33(23-26-11-7-10-25-9-4-5-13-30(25)26)22-24-8-6-12-29(20-24)39-27-16-18-34(19-17-27)40(35,36)32-21-28(37-2)14-15-31(32)38-3/h4-15,20-21,27H,16-19,22-23H2,1-3H3
• InChIKey: IQHUJALONCWZNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(2,5-dimethoxybenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine
• IUPAC传统名: [(3-{[1-(2,5-dimethoxybenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine
• 别名: 1-[3-({1-[(2,5-dimethoxyphenyl)sulfonyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-(1-naphthylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8417856
• LogD (pH = 7.4): 3.4561398
• Log P: 5.018844
• 摩尔折射率: 158.5254 cm^3
• 极化性: 63.53944 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: 5.38
• LOG S: -4.96
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7