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

• ChemBase编号: 594709
• 分子式: C23H38N6O
• 平均质量: 414.58742
• 单一同位素质量: 414.31070987
• SMILES: N1(CC(C(=O)NCCN2CCNCC2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCN1CCNCC1
• InChI: InChI=1S/C23H38N6O/c30-23(26-10-16-27-14-8-24-9-15-27)21-4-2-11-29(19-21)22-5-12-28(13-6-22)18-20-3-1-7-25-17-20/h1,3,7,17,21-22,24H,2,4-6,8-16,18-19H2,(H,26,30)
• InChIKey: XFKIPPNZMJHRET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.999258
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -7.862522
• LogD (pH = 7.4): -4.679545
• Log P: -0.147756
• 摩尔折射率: 121.6162 cm^3
• 极化性: 47.708767 Å^3
• 极化表面积: 63.74 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: 2
• Log P: -0.2
• LOG S: -2.06
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 7