3-(1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)-N-cyclopropylpropanamide

• ChemBase编号: 381041
• 分子式: C17H27ClN4OS
• 平均质量: 370.94048
• 单一同位素质量: 370.15941018
• SMILES: n1c(sc(c1Cl)CN1CC(CCC(=O)NC2CC2)CCC1)N(C)C
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C17H27ClN4OS/c1-21(2)17-20-16(18)14(24-17)11-22-9-3-4-12(10-22)5-8-15(23)19-13-6-7-13/h12-13H,3-11H2,1-2H3,(H,19,23)
• InChIKey: GNJMVJAZRDDVNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.596755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90455955
• LogD (pH = 7.4): 2.5780904
• Log P: 2.988923
• 摩尔折射率: 100.7723 cm^3
• 极化性: 38.280766 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.98
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6