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

• ChemBase编号: 383431
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: N1(CC(C(=O)NCCn2cncc2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCn1cncc1
• InChI: InChI=1S/C22H32N6O/c29-22(25-9-14-27-13-8-24-18-27)20-4-2-10-28(17-20)21-5-11-26(12-6-21)16-19-3-1-7-23-15-19/h1,3,7-8,13,15,18,20-21H,2,4-6,9-12,14,16-17H2,(H,25,29)
• InChIKey: UESTYKPGICSLSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.689758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.8377833
• LogD (pH = 7.4): -2.5079477
• Log P: 0.27645475
• 摩尔折射率: 114.7822 cm^3
• 极化性: 44.420483 Å^3
• 极化表面积: 66.29 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: 0.01
• LOG S: -2.11
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7