N-[3-(dimethylamino)propyl]-1-(2,5-dimethylbenzenesulfonyl)-N-methylpiperidin-3-amine

• ChemBase编号: 609453
• 分子式: C19H33N3O2S
• 平均质量: 367.54922
• 单一同位素质量: 367.22934831
• SMILES: S(=O)(=O)(N1CC(N(CCCN(C)C)C)CCC1)c1c(ccc(c1)C)C
• Canonical SMILES: CN(CCCN(C1CCCN(C1)S(=O)(=O)c1cc(C)ccc1C)C)C
• InChI: InChI=1S/C19H33N3O2S/c1-16-9-10-17(2)19(14-16)25(23,24)22-13-6-8-18(15-22)21(5)12-7-11-20(3)4/h9-10,14,18H,6-8,11-13,15H2,1-5H3
• InChIKey: UBUVIHIMBZTRAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-1-(2,5-dimethylbenzenesulfonyl)-N-methylpiperidin-3-amine
• IUPAC传统名: N-[3-(dimethylamino)propyl]-1-(2,5-dimethylbenzenesulfonyl)-N-methylpiperidin-3-amine
• 别名: N-{1-[(2,5-dimethylphenyl)sulfonyl]-3-piperidinyl}-N,N',N'-trimethyl-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.013692
• LogD (pH = 7.4): 0.2359758
• Log P: 2.6162848
• 摩尔折射率: 106.2065 cm^3
• 极化性: 41.710274 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: 4.05
• LOG S: -1.66
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5