N-(pyridin-2-ylmethyl)-1-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 495697
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCc4ncccc4)CCC3)CC2)ncsc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cscn1)NCc1ccccn1
• InChI: InChI=1S/C21H27N5O2S/c27-20(23-12-17-5-1-2-8-22-17)16-4-3-9-26(13-16)18-6-10-25(11-7-18)21(28)19-14-29-15-24-19/h1-2,5,8,14-16,18H,3-4,6-7,9-13H2,(H,23,27)
• InChIKey: MHNLZAQRNPTSHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-1-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-1-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(pyridin-2-ylmethyl)-1'-(1,3-thiazol-4-ylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.080459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7875953
• LogD (pH = 7.4): -1.3997366
• Log P: 0.5767116
• 摩尔折射率: 112.0976 cm^3
• 极化性: 43.050396 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.02
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5