(3S,5R)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid

• ChemBase编号: 697834
• 分子式: C18H21ClN2O5
• 平均质量: 380.82274
• 单一同位素质量: 380.11389946
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@H](C(=O)NC2CC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@@H](C1)C(=O)NC1CC1)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H21ClN2O5/c19-14-5-10(1-4-15(14)22)6-16(23)21-8-11(7-12(9-21)18(25)26)17(24)20-13-2-3-13/h1,4-5,11-13,22H,2-3,6-9H2,(H,20,24)(H,25,26)/t11-,12+/m1/s1
• InChIKey: URJDHTWIDKDQGC-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-[(3-chloro-4-hydroxyphenyl)acetyl]-5-[(cyclopropylamino)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1099143
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.36396167
• LogD (pH = 7.4): -2.1614854
• Log P: 1.041851
• 摩尔折射率: 94.0108 cm^3
• 极化性: 36.52797 Å^3
• 极化表面积: 106.94 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: 3
• Log P: 0.23
• LOG S: -2.9
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5