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

• ChemBase编号: 577327
• 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(CC1)Cc1ccncc1
• Canonical SMILES: CC(CCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C22H36N4O/c1-18(2)5-12-24-22(27)20-4-3-13-26(17-20)21-8-14-25(15-9-21)16-19-6-10-23-11-7-19/h6-7,10-11,18,20-21H,3-5,8-9,12-17H2,1-2H3,(H,24,27)
• InChIKey: VQUFCQRUZWXMPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.1666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6915138
• LogD (pH = 7.4): -0.7646014
• Log P: 1.980446
• 摩尔折射率: 111.2639 cm^3
• 极化性: 43.5472 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: 2.22
• LOG S: -2.57
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6