N-[(4-methylpyridin-2-yl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 851984
• 分子式: C26H36N4O
• 平均质量: 420.59024
• 单一同位素质量: 420.28891179
• SMILES: N1(CC(C(=O)NCc2nccc(c2)C)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NCc1nccc(c1)C
• InChI: InChI=1S/C26H36N4O/c1-21-9-13-27-24(18-21)19-28-26(31)23-8-5-14-30(20-23)25-11-16-29(17-12-25)15-10-22-6-3-2-4-7-22/h2-4,6-7,9,13,18,23,25H,5,8,10-12,14-17,19-20H2,1H3,(H,28,31)
• InChIKey: GVJRZZDRGZSQTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.419502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5044897
• LogD (pH = 7.4): -0.046598393
• Log P: 2.9775555
• 摩尔折射率: 126.7283 cm^3
• 极化性: 49.31866 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: 2.9
• LOG S: -3.44
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7