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

• ChemBase编号: 646515
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: N1(CC(C(=O)NCCn2nccc2)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NCCn1cccn1
• InChI: InChI=1S/C24H35N5O/c30-24(25-13-19-29-15-5-12-26-29)22-8-4-14-28(20-22)23-10-17-27(18-11-23)16-9-21-6-2-1-3-7-21/h1-3,5-7,12,15,22-23H,4,8-11,13-14,16-20H2,(H,25,30)
• InChIKey: WPDJRANSISRAJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.658484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3134267
• LogD (pH = 7.4): -0.9478794
• Log P: 2.1054423
• 摩尔折射率: 132.746 cm^3
• 极化性: 47.089058 Å^3
• 极化表面积: 53.4 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: 2.45
• LOG S: -3.49
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8