N-[3-(dimethylamino)propyl]-N-methyl-1-(4-methylbenzenesulfonyl)piperidin-3-amine

• ChemBase编号: 380493
• 分子式: C18H31N3O2S
• 平均质量: 353.52264
• 单一同位素质量: 353.21369825
• SMILES: S(=O)(=O)(N1CC(N(CCCN(C)C)C)CCC1)c1ccc(cc1)C
• Canonical SMILES: CN(CCCN(C1CCCN(C1)S(=O)(=O)c1ccc(cc1)C)C)C
• InChI: InChI=1S/C18H31N3O2S/c1-16-8-10-18(11-9-16)24(22,23)21-14-5-7-17(15-21)20(4)13-6-12-19(2)3/h8-11,17H,5-7,12-15H2,1-4H3
• InChIKey: APPHQUKBRPXMLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-N-methyl-1-(4-methylbenzenesulfonyl)piperidin-3-amine
• IUPAC传统名: N-[3-(dimethylamino)propyl]-N-methyl-1-(4-methylbenzenesulfonyl)piperidin-3-amine
• 别名: N,N,N'-trimethyl-N'-{1-[(4-methylphenyl)sulfonyl]-3-piperidinyl}-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5271134
• LogD (pH = 7.4): -0.27744558
• Log P: 2.1028633
• 摩尔折射率: 101.1653 cm^3
• 极化性: 39.944157 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -0.66
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5