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

• ChemBase编号: 761617
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C1(C(=O)O)(CN(C(=O)Cc2c(onc2C)C)CCC1)CC1CC1
• Canonical SMILES: O=C(N1CCCC(C1)(CC1CC1)C(=O)O)Cc1c(C)noc1C
• InChI: InChI=1S/C17H24N2O4/c1-11-14(12(2)23-18-11)8-15(20)19-7-3-6-17(10-19,16(21)22)9-13-4-5-13/h13H,3-10H2,1-2H3,(H,21,22)
• InChIKey: BTSSKLYAUSYXGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.5412683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4407229
• LogD (pH = 7.4): -1.3315833
• Log P: 1.4443434
• 摩尔折射率: 84.8417 cm^3
• 极化性: 32.270657 Å^3
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.99
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5