4-chloro-5-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 502189
• 分子式: C13H22ClN3O2S2
• 平均质量: 351.91568
• 单一同位素质量: 351.08419664
• SMILES: n1c(sc(c1Cl)CN1CC(CS(=O)(=O)C)CCC1)N(C)C
• Canonical SMILES: Clc1nc(sc1CN1CCCC(C1)CS(=O)(=O)C)N(C)C
• InChI: InChI=1S/C13H22ClN3O2S2/c1-16(2)13-15-12(14)11(20-13)8-17-6-4-5-10(7-17)9-21(3,18)19/h10H,4-9H2,1-3H3
• InChIKey: NHHBKDOLGRKVEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 4-chloro-N,N-dimethyl-5-({3-[(methylsulfonyl)methyl]piperidin-1-yl}methyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9163024
• LogD (pH = 7.4): 1.496575
• Log P: 1.512402
• 摩尔折射率: 89.9934 cm^3
• 极化性: 34.660976 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.06
• LOG S: -0.81
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5