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

• ChemBase编号: 734936
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)c1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccncc1)NCc1ccccn1
• InChI: InChI=1S/C23H29N5O2/c29-22(26-16-20-5-1-2-10-25-20)19-4-3-13-28(17-19)21-8-14-27(15-9-21)23(30)18-6-11-24-12-7-18/h1-2,5-7,10-12,19,21H,3-4,8-9,13-17H2,(H,26,29)
• InChIKey: WASBMRONKZZZDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.146657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0712044
• LogD (pH = 7.4): -1.726533
• Log P: 0.31439608
• 摩尔折射率: 115.1043 cm^3
• 极化性: 44.33468 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: -0.66
• LOG S: -1.62
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5