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

• ChemBase编号: 505617
• 分子式: C20H27N5OS
• 平均质量: 385.52628
• 单一同位素质量: 385.19363151
• SMILES: c1(N2CCC(N3CC(C(=O)NCc4cnccc4)CCC3)CC2)nccs1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nccs1)NCc1cccnc1
• InChI: InChI=1S/C20H27N5OS/c26-19(23-14-16-3-1-7-21-13-16)17-4-2-9-25(15-17)18-5-10-24(11-6-18)20-22-8-12-27-20/h1,3,7-8,12-13,17-18H,2,4-6,9-11,14-15H2,(H,23,26)
• InChIKey: QTLGBRBGBZYBPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.238599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7522271
• LogD (pH = 7.4): -0.19881949
• Log P: 1.6036909
• 摩尔折射率: 108.0219 cm^3
• 极化性: 41.310493 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: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.11
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5