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

• ChemBase编号: 441953
• 分子式: C21H29N5OS
• 平均质量: 399.55286
• 单一同位素质量: 399.20928157
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(Cc2nccs2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1nccs1)NCc1ccccn1
• InChI: InChI=1S/C21H29N5OS/c27-21(24-14-18-5-1-2-8-22-18)17-4-3-10-26(15-17)19-6-11-25(12-7-19)16-20-23-9-13-28-20/h1-2,5,8-9,13,17,19H,3-4,6-7,10-12,14-16H2,(H,24,27)
• InChIKey: GHHQOTHTQXVGBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.25038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8664942
• LogD (pH = 7.4): -1.6276228
• Log P: 0.9074321
• 摩尔折射率: 111.4675 cm^3
• 极化性: 43.541534 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