1-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 532045
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: N1(C2CCN(CC2)C/C=C/c2ccccc2)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C/C=C/c1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C26H34N4O/c31-26(28-21-23-8-4-14-27-20-23)24-10-18-30(19-11-24)25-12-16-29(17-13-25)15-5-9-22-6-2-1-3-7-22/h1-9,14,20,24-25H,10-13,15-19,21H2,(H,28,31)/b9-5+
• InChIKey: AIOYQLWQSZFKPY-WEVVVXLNSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(2E)-3-phenyl-2-propen-1-yl]-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.451838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.224925
• LogD (pH = 7.4): -0.00575091
• Log P: 2.5480092
• 摩尔折射率: 127.9269 cm^3
• 极化性: 49.315514 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: 1.51
• LOG S: -3.76
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7