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

• ChemBase编号: 858433
• 分子式: C15H25ClN4S
• 平均质量: 328.9038
• 单一同位素质量: 328.1488455
• SMILES: n1c(sc(c1Cl)CN1CC(N2CCCC2)CCC1)N(C)C
• Canonical SMILES: Clc1nc(sc1CN1CCCC(C1)N1CCCC1)N(C)C
• InChI: InChI=1S/C15H25ClN4S/c1-18(2)15-17-14(16)13(21-15)11-19-7-5-6-12(10-19)20-8-3-4-9-20/h12H,3-11H2,1-2H3
• InChIKey: NFJUMPWYOVKCTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14947921
• LogD (pH = 7.4): 1.29591
• Log P: 3.212397
• 摩尔折射率: 92.1325 cm^3
• 极化性: 34.886986 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.08
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 3