3-(cyclopropylmethyl)-1-[(2-ethylpyrimidin-4-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 541861
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C1(C(=O)O)(CN(Cc2nc(ncc2)CC)CCC1)CC1CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C17H25N3O2/c1-2-15-18-8-6-14(19-15)11-20-9-3-7-17(12-20,16(21)22)10-13-4-5-13/h6,8,13H,2-5,7,9-12H2,1H3,(H,21,22)
• InChIKey: ZFPDNIRTVMOASW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-[(2-ethylpyrimidin-4-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-[(2-ethylpyrimidin-4-yl)methyl]piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-[(2-ethyl-4-pyrimidinyl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1182325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1540393
• LogD (pH = 7.4): -0.2000923
• Log P: -0.15446764
• 摩尔折射率: 84.6714 cm^3
• 极化性: 32.98344 Å^3
• 极化表面积: 66.32 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -4.8
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6