1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 533758
• 分子式: C16H21ClN2O4
• 平均质量: 340.80194
• 单一同位素质量: 340.11898484
• SMILES: C1(C(=O)O)(CN(C(=O)CCc2cc(no2)Cl)CCC1)CC1CC1
• Canonical SMILES: O=C(N1CCCC(C1)(CC1CC1)C(=O)O)CCc1onc(c1)Cl
• InChI: InChI=1S/C16H21ClN2O4/c17-13-8-12(23-18-13)4-5-14(20)19-7-1-6-16(10-19,15(21)22)9-11-2-3-11/h8,11H,1-7,9-10H2,(H,21,22)
• InChIKey: VLLXZHWXDTZDSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 4.3178425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9384314
• LogD (pH = 7.4): -0.80363715
• Log P: 2.146296
• 摩尔折射率: 85.5991 cm^3
• 极化性: 32.613876 Å^3
• 极化表面积: 83.64 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.29
• 极化表面积: 83.64 Å^2