1-(3-chloro-4-methylbenzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine

• ChemBase编号: 579046
• 分子式: C18H30ClN3O2S
• 平均质量: 387.9677
• 单一同位素质量: 387.1747259
• SMILES: S(=O)(=O)(N1CC(N(CCCN(C)C)C)CCC1)c1cc(c(cc1)C)Cl
• Canonical SMILES: CN(CCCN(C1CCCN(C1)S(=O)(=O)c1ccc(c(c1)Cl)C)C)C
• InChI: InChI=1S/C18H30ClN3O2S/c1-15-8-9-17(13-18(15)19)25(23,24)22-12-5-7-16(14-22)21(4)11-6-10-20(2)3/h8-9,13,16H,5-7,10-12,14H2,1-4H3
• InChIKey: PJYWIAMFZDOOLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methylbenzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine
• IUPAC传统名: 1-(3-chloro-4-methylbenzenesulfonyl)-N-[3-(dimethylamino)propyl]-N-methylpiperidin-3-amine
• 别名: N-{1-[(3-chloro-4-methylphenyl)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): -1.9230688
• LogD (pH = 7.4): 0.3265991
• Log P: 2.706908
• 摩尔折射率: 105.9701 cm^3
• 极化性: 41.817635 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: 4.26
• LOG S: -1.26
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5