1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-methylpiperidine-3-carboxamide

• ChemBase编号: 472096
• 分子式: C15H23ClN4OS
• 平均质量: 342.88732
• 单一同位素质量: 342.12811006
• SMILES: n1c(sc(c1Cl)CN1CC(C(=O)N)(CCC1)C)N1CCCC1
• Canonical SMILES: NC(=O)C1(C)CCCN(C1)Cc1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C15H23ClN4OS/c1-15(13(17)21)5-4-6-19(10-15)9-11-12(16)18-14(22-11)20-7-2-3-8-20/h2-10H2,1H3,(H2,17,21)
• InChIKey: SLLPHNHYDZEZNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-methylpiperidine-3-carboxamide
• 别名: 1-[(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-3-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.867437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3641442
• LogD (pH = 7.4): 2.1089482
• Log P: 2.7062778
• 摩尔折射率: 91.4533 cm^3
• 极化性: 34.615734 Å^3
• 极化表面积: 62.46 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: 1
• Log P: 0.55
• LOG S: -2.17
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4