2-(4-{[(3R,4R)-3-hydroxy-4-(pyridine-2-amido)piperidin-1-yl]methyl}phenyl)acetic acid

• ChemBase编号: 818348
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)Cc1ccc(CC(=O)O)cc1)O)c1ncccc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C20H23N3O4/c24-18-13-23(12-15-6-4-14(5-7-15)11-19(25)26)10-8-16(18)22-20(27)17-3-1-2-9-21-17/h1-7,9,16,18,24H,8,10-13H2,(H,22,27)(H,25,26)/t16-,18-/m1/s1
• InChIKey: ZORKEWKABXWVDS-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(3R,4R)-3-hydroxy-4-(pyridine-2-amido)piperidin-1-yl]methyl}phenyl)acetic acid
• IUPAC传统名: (4-{[(3R,4R)-3-hydroxy-4-(pyridine-2-amido)piperidin-1-yl]methyl}phenyl)acetic acid
• 别名: [4-({(3R*,4R*)-3-hydroxy-4-[(pyridin-2-ylcarbonyl)amino]piperidin-1-yl}methyl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.0269365
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8050057
• LogD (pH = 7.4): -1.8710495
• Log P: -1.7992527
• 摩尔折射率: 99.9726 cm^3
• 极化性: 38.53985 Å^3
• 极化表面积: 102.76 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: 6
• 质子供体: 3
• Log P: -0.3
• LOG S: -2.95
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 6