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

• ChemBase编号: 648915
• 分子式: C21H29N5OS
• 平均质量: 399.55286
• 单一同位素质量: 399.20928157
• SMILES: N1(CC(C(=O)NCc2nccs2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCc1nccs1
• InChI: InChI=1S/C21H29N5OS/c27-21(24-14-20-23-9-13-28-20)18-2-1-10-26(16-18)19-5-11-25(12-6-19)15-17-3-7-22-8-4-17/h3-4,7-9,13,18-19H,1-2,5-6,10-12,14-16H2,(H,24,27)
• InChIKey: NHNBJGZCLUFTDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.499505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.837908
• LogD (pH = 7.4): -1.8252316
• Log P: 0.8259602
• 摩尔折射率: 111.9897 cm^3
• 极化性: 43.540474 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: 1.15
• LOG S: -1.79
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6