N-[2-(cyclohex-1-en-1-yl)ethyl]-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 354897
• 分子式: C26H40N4O
• 平均质量: 424.622
• 单一同位素质量: 424.32021192
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCCC2=CCCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)NCCC1=CCCCC1
• InChI: InChI=1S/C26H40N4O/c1-21-6-5-9-24(28-21)20-29-16-13-25(14-17-29)30-18-11-23(12-19-30)26(31)27-15-10-22-7-3-2-4-8-22/h5-7,9,23,25H,2-4,8,10-20H2,1H3,(H,27,31)
• InChIKey: ZPEPPOLHVCHURS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.09666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5138494
• LogD (pH = 7.4): 0.09868235
• Log P: 2.5017812
• 摩尔折射率: 128.338 cm^3
• 极化性: 49.876347 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: 2.43
• LOG S: -4.27
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7