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

• ChemBase编号: 668712
• 分子式: C21H29N5OS
• 平均质量: 399.55286
• 单一同位素质量: 399.20928157
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(Cc2nccs2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1nccs1)NCc1cccnc1
• InChI: InChI=1S/C21H29N5OS/c27-21(24-14-17-3-1-7-22-13-17)18-4-2-9-26(15-18)19-5-10-25(11-6-19)16-20-23-8-12-28-20/h1,3,7-8,12-13,18-19H,2,4-6,9-11,14-16H2,(H,24,27)
• InChIKey: ONNMRQKTFHFIFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.368465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0019207
• LogD (pH = 7.4): -1.7307553
• Log P: 0.8259602
• 摩尔折射率: 111.9897 cm^3
• 极化性: 43.540695 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.1
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6