2-(4-{[3-(3-chlorophenyl)phenyl]carbamoyl}piperidin-1-yl)acetic acid

• ChemBase编号: 836690
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: C(=O)(Nc1cc(c2cc(Cl)ccc2)ccc1)C1CCN(CC(=O)O)CC1
• Canonical SMILES: OC(=O)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H21ClN2O3/c21-17-5-1-3-15(11-17)16-4-2-6-18(12-16)22-20(26)14-7-9-23(10-8-14)13-19(24)25/h1-6,11-12,14H,7-10,13H2,(H,22,26)(H,24,25)
• InChIKey: HANJNOQJDKVJJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3-chlorophenyl)phenyl]carbamoyl}piperidin-1-yl)acetic acid
• IUPAC传统名: (4-{[3-(3-chlorophenyl)phenyl]carbamoyl}piperidin-1-yl)acetic acid
• 别名: (4-{[(3'-chlorobiphenyl-3-yl)amino]carbonyl}piperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.2701632
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6966067
• LogD (pH = 7.4): 0.6934824
• Log P: 0.69658834
• 摩尔折射率: 102.6729 cm^3
• 极化性: 40.368446 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 3.64
• LOG S: -7.1
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5