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

• ChemBase编号: 547927
• 分子式: C17H22ClN3OS2
• 平均质量: 383.95908
• 单一同位素质量: 383.08928202
• SMILES: n1c(sc(c1Cl)CN1CC(C(=O)c2c(ccs2)C)CCC1)N(C)C
• Canonical SMILES: Clc1nc(sc1CN1CCCC(C1)C(=O)c1sccc1C)N(C)C
• InChI: InChI=1S/C17H22ClN3OS2/c1-11-6-8-23-15(11)14(22)12-5-4-7-21(9-12)10-13-16(18)19-17(24-13)20(2)3/h6,8,12H,4-5,7,9-10H2,1-3H3
• InChIKey: JXGFCGLSANWZBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.578055
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4537783
• LogD (pH = 7.4): 4.6429076
• Log P: 4.7319503
• 摩尔折射率: 103.3373 cm^3
• 极化性: 38.678196 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.24
• LOG S: -4.08
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4