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

• ChemBase编号: 631633
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: n1c(csc1CNC(=O)C1CN(c2ncccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N4OS/c26-21(17-9-6-12-25(14-17)19-10-4-5-11-22-19)23-13-20-24-18(15-27-20)16-7-2-1-3-8-16/h1-5,7-8,10-11,15,17H,6,9,12-14H2,(H,23,26)
• InChIKey: YVDVNDCAGRLQNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.540069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7135942
• LogD (pH = 7.4): 3.5496502
• Log P: 3.5933344
• 摩尔折射率: 107.5022 cm^3
• 极化性: 42.258675 Å^3
• 极化表面积: 58.12 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: 2.88
• LOG S: -4.42
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5