1-[1-(3-phenylpropyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 536714
• 分子式: C25H35N5O
• 平均质量: 421.5783
• 单一同位素质量: 421.28416077
• SMILES: N1(C2CCN(CC2)CCCc2ccccc2)CCC(C(=O)NCc2ncncc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NCc1ccncn1
• InChI: InChI=1S/C25H35N5O/c31-25(27-19-23-8-13-26-20-28-23)22-9-17-30(18-10-22)24-11-15-29(16-12-24)14-4-7-21-5-2-1-3-6-21/h1-3,5-6,8,13,20,22,24H,4,7,9-12,14-19H2,(H,27,31)
• InChIKey: SKKASTFKIYRMHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.13733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4437454
• LogD (pH = 7.4): -0.9261391
• Log P: 2.0469573
• 摩尔折射率: 125.2633 cm^3
• 极化性: 48.491768 Å^3
• 极化表面积: 61.36 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: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -3.33
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 8