1-[1-(3-phenylpropyl)piperidin-4-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 639647
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: N1(C2CCN(CC2)CCCc2ccccc2)CCC(C(=O)NCCn2nccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NCCn1cccn1
• InChI: InChI=1S/C25H37N5O/c31-25(26-14-21-30-16-5-13-27-30)23-9-19-29(20-10-23)24-11-17-28(18-12-24)15-4-8-22-6-2-1-3-7-22/h1-3,5-7,13,16,23-24H,4,8-12,14-15,17-21H2,(H,26,31)
• InChIKey: WZYPPQQEKMKQHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-phenylpropyl)piperidin-4-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(3-phenylpropyl)piperidin-4-yl]-N-[2-(pyrazol-1-yl)ethyl]piperidine-4-carboxamide
• 别名: 1'-(3-phenylpropyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.632015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.096709
• LogD (pH = 7.4): -0.5789959
• Log P: 2.3941035
• 摩尔折射率: 137.501 cm^3
• 极化性: 48.9338 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.92
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 9