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

• ChemBase编号: 842188
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(CC(C(=O)NCCC(C)C)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CC(CCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C22H36N4O/c1-18(2)7-11-24-22(27)20-6-4-12-26(17-20)21-8-13-25(14-9-21)16-19-5-3-10-23-15-19/h3,5,10,15,18,20-21H,4,6-9,11-14,16-17H2,1-2H3,(H,24,27)
• InChIKey: QZCALQDOWPSKRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.14961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6020694
• LogD (pH = 7.4): -0.7365703
• Log P: 1.980446
• 摩尔折射率: 111.2639 cm^3
• 极化性: 43.54746 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.38
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7