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

• ChemBase编号: 714590
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)N1CCCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)N1CCCCC1)NCc1ccccn1
• InChI: InChI=1S/C23H35N5O2/c29-22(25-17-20-8-2-3-11-24-20)19-7-6-14-28(18-19)21-9-15-27(16-10-21)23(30)26-12-4-1-5-13-26/h2-3,8,11,19,21H,1,4-7,9-10,12-18H2,(H,25,29)
• InChIKey: GAJJFJGAWYPAOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.191863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7436903
• LogD (pH = 7.4): -1.4093156
• Log P: 0.6420668
• 摩尔折射率: 117.2028 cm^3
• 极化性: 45.471832 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.08
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4