3-(cyclopropylmethyl)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 731649
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C1(C(=O)O)(CN(C(=O)CCc2n[nH]c(c2C)C)CCC1)CC1CC1
• Canonical SMILES: O=C(N1CCCC(C1)(CC1CC1)C(=O)O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H27N3O3/c1-12-13(2)19-20-15(12)6-7-16(22)21-9-3-8-18(11-21,17(23)24)10-14-4-5-14/h14H,3-11H2,1-2H3,(H,19,20)(H,23,24)
• InChIKey: UPWMXTZHLZOYFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0575914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6191778
• LogD (pH = 7.4): -1.0473166
• Log P: 1.9739376
• 摩尔折射率: 91.714 cm^3
• 极化性: 34.898678 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.71
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6