N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylbenzenesulfonyl)piperidin-3-amine

• ChemBase编号: 699861
• 分子式: C23H32N2O4S
• 平均质量: 432.57618
• 单一同位素质量: 432.20827851
• SMILES: S(=O)(=O)(N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)c1ccc(cc1)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)S(=O)(=O)c2ccc(cc2)C)C)ccc1OC
• InChI: InChI=1S/C23H32N2O4S/c1-18-7-10-21(11-8-18)30(26,27)25-14-5-6-20(17-25)24(2)15-13-19-9-12-22(28-3)23(16-19)29-4/h7-12,16,20H,5-6,13-15,17H2,1-4H3
• InChIKey: GHQNIXCSBHSDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylbenzenesulfonyl)piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylbenzenesulfonyl)piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(4-methylphenyl)sulfonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1577561
• LogD (pH = 7.4): 2.9299943
• Log P: 3.722051
• 摩尔折射率: 120.5748 cm^3
• 极化性: 47.447067 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.5
• LOG S: -3.0
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5