2-(4-{4-[(2-phenylethyl)carbamoyl]phenoxy}piperidin-1-yl)acetic acid

• ChemBase编号: 477943
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(c1ccc(OC2CCN(CC(=O)O)CC2)cc1)NCCc1ccccc1
• Canonical SMILES: OC(=O)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H26N2O4/c25-21(26)16-24-14-11-20(12-15-24)28-19-8-6-18(7-9-19)22(27)23-13-10-17-4-2-1-3-5-17/h1-9,20H,10-16H2,(H,23,27)(H,25,26)
• InChIKey: RBONZTQZVZQDSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(2-phenylethyl)carbamoyl]phenoxy}piperidin-1-yl)acetic acid
• IUPAC传统名: (4-{4-[(2-phenylethyl)carbamoyl]phenoxy}piperidin-1-yl)acetic acid
• 别名: [4-(4-{[(2-phenylethyl)amino]carbonyl}phenoxy)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.154544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.321965
• LogD (pH = 7.4): -0.32908672
• Log P: -0.32193738
• 摩尔折射率: 107.3996 cm^3
• 极化性: 41.31445 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.06
• LOG S: -6.67
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8