N-(3-cyclopentylpropyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 840404
• 分子式: C26H42N4O
• 平均质量: 426.63788
• 单一同位素质量: 426.33586198
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCCCC2CCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)NCCCC1CCCC1
• InChI: InChI=1S/C26H42N4O/c1-21-6-4-10-24(28-21)20-29-16-13-25(14-17-29)30-18-11-23(12-19-30)26(31)27-15-5-9-22-7-2-3-8-22/h4,6,10,22-23,25H,2-3,5,7-9,11-20H2,1H3,(H,27,31)
• InChIKey: DZYWEFWNEUMMFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(3-cyclopentylpropyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-(3-cyclopentylpropyl)-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.140558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1082699
• LogD (pH = 7.4): 0.50426185
• Log P: 2.9073606
• 摩尔折射率: 127.488 cm^3
• 极化性: 50.11424 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.37
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8