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

• ChemBase编号: 855589
• 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)NCc4cnccc4)CCC3)CC2)ncsc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cscn1)NCc1cccnc1
• InChI: InChI=1S/C21H27N5O2S/c27-20(23-12-16-3-1-7-22-11-16)17-4-2-8-26(13-17)18-5-9-25(10-6-18)21(28)19-14-29-15-24-19/h1,3,7,11,14-15,17-18H,2,4-6,8-10,12-13H2,(H,23,27)
• InChIKey: AGEOCZKKJFOZDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.198957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9276228
• LogD (pH = 7.4): -1.5038813
• Log P: 0.49523973
• 摩尔折射率: 112.6198 cm^3
• 极化性: 43.049572 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