1-{1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 845467
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)CCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCN1CCCC1=O)NCc1ccccn1
• InChI: InChI=1S/C23H35N5O2/c29-22-7-4-11-27(22)16-15-26-13-8-21(9-14-26)28-12-3-5-19(18-28)23(30)25-17-20-6-1-2-10-24-20/h1-2,6,10,19,21H,3-5,7-9,11-18H2,(H,25,30)
• InChIKey: JJEOXYHNRPTMBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.363274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.751267
• LogD (pH = 7.4): -2.7877967
• Log P: -0.07645845
• 摩尔折射率: 117.5051 cm^3
• 极化性: 45.860134 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.38
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 7