1-[(2-phenylethyl)carbamoyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 726249
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)NCCc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c23-16(24)18(22-12-4-10-20-22)8-13-21(14-9-18)17(25)19-11-7-15-5-2-1-3-6-15/h1-6,10,12H,7-9,11,13-14H2,(H,19,25)(H,23,24)
• InChIKey: RDPPRTINPRIGJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-phenylethyl)carbamoyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-phenylethyl)carbamoyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{[(2-phenylethyl)amino]carbonyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7371566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.509932
• LogD (pH = 7.4): -2.0307214
• Log P: 1.1557567
• 摩尔折射率: 103.7491 cm^3
• 极化性: 35.459778 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.52
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5