1-[(cyclohexylmethyl)carbamoyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 374621
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)NCC2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ncc(c1)C)NCC1CCCCC1
• InChI: InChI=1S/C18H28N4O3/c1-14-11-20-22(13-14)18(16(23)24)7-9-21(10-8-18)17(25)19-12-15-5-3-2-4-6-15/h11,13,15H,2-10,12H2,1H3,(H,19,25)(H,23,24)
• InChIKey: ZOVMXSJSRUVDLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.7681763
• 摩尔折射率: 105.1677 cm^3
• 极化性: 36.12673 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.705291
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07475219
• LogD (pH = 7.4): -1.428801

Provided by Chembridge

• Log P: 3.0
• LOG S: -4.3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2