1-(pyridin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 651225
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(nc(cs1)CNC(=O)C1CN(c2ncccc2)CCC1)N1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H25N5OS/c25-18(15-6-5-11-24(13-15)17-7-1-2-8-20-17)21-12-16-14-26-19(22-16)23-9-3-4-10-23/h1-2,7-8,14-15H,3-6,9-13H2,(H,21,25)
• InChIKey: KZMYQNHPFMWIGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.946476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8865551
• LogD (pH = 7.4): 2.722967
• Log P: 2.7666554
• 摩尔折射率: 104.3317 cm^3
• 极化性: 39.094536 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 0.41
• LOG S: -2.26
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5