3-(cyclopropylmethyl)-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 470686
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C1(C(=O)O)(CN(C(=O)CCc2c(onc2C)C)CCC1)CC1CC1
• Canonical SMILES: O=C(N1CCCC(C1)(CC1CC1)C(=O)O)CCc1c(C)noc1C
• InChI: InChI=1S/C18H26N2O4/c1-12-15(13(2)24-19-12)6-7-16(21)20-9-3-8-18(11-20,17(22)23)10-14-4-5-14/h14H,3-11H2,1-2H3,(H,22,23)
• InChIKey: JZUYLOCLETWVCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3323727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6931374
• LogD (pH = 7.4): -1.0513703
• Log P: 1.8889121
• 摩尔折射率: 89.4427 cm^3
• 极化性: 34.101505 Å^3
• 极化表面积: 83.64 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: 2.21
• LOG S: -3.53
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 6