1-[2-(cyclopentylcarbamoyl)ethyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 362506
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: C1(C(=O)O)(CN(CCC(=O)NC2CCCC2)CCC1)CC1CC1
• Canonical SMILES: O=C(NC1CCCC1)CCN1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C18H30N2O3/c21-16(19-15-4-1-2-5-15)8-11-20-10-3-9-18(13-20,17(22)23)12-14-6-7-14/h14-15H,1-13H2,(H,19,21)(H,22,23)
• InChIKey: WCVOXARHIGUBFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclopentylcarbamoyl)ethyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(cyclopentylcarbamoyl)ethyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
• 别名: 1-[3-(cyclopentylamino)-3-oxopropyl]-3-(cyclopropylmethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4506774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5597978
• LogD (pH = 7.4): -0.55737317
• Log P: -0.556985
• 摩尔折射率: 88.5815 cm^3
• 极化性: 34.953934 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.54
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7