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

• ChemBase编号: 654387
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: N1(C(=O)Cc2c(OC)cccc2)C[C@H](C(=O)NC2CC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: COc1ccccc1CC(=O)N1C[C@H](C[C@H](C1)C(=O)NC1CC1)C(=O)O
• InChI: InChI=1S/C19H24N2O5/c1-26-16-5-3-2-4-12(16)9-17(22)21-10-13(8-14(11-21)19(24)25)18(23)20-15-6-7-15/h2-5,13-15H,6-11H2,1H3,(H,20,23)(H,24,25)/t13-,14+/m1/s1
• InChIKey: HQLXNLMXGYXSJA-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0195146
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9070585
• LogD (pH = 7.4): -2.5640717
• Log P: 0.5837004
• 摩尔折射率: 93.6883 cm^3
• 极化性: 36.478424 Å^3
• 极化表面积: 95.94 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: 2
• Log P: 0.32
• LOG S: -3.41
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6