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

• ChemBase编号: 531060
• 分子式: C23H32N6O
• 平均质量: 408.53978
• 单一同位素质量: 408.26375967
• SMILES: N1(CC(C(=O)NCCc2nccnc2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCCc1cnccn1
• InChI: InChI=1S/C23H32N6O/c30-23(27-10-5-21-16-25-11-12-26-21)20-2-1-13-29(18-20)22-6-14-28(15-7-22)17-19-3-8-24-9-4-19/h3-4,8-9,11-12,16,20,22H,1-2,5-7,10,13-15,17-18H2,(H,27,30)
• InChIKey: OKXQJTBHZFZVGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430666
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.6948233
• LogD (pH = 7.4): -2.7679064
• Log P: -0.02285927
• 摩尔折射率: 117.3177 cm^3
• 极化性: 45.812645 Å^3
• 极化表面积: 74.25 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: 6
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.02
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 7