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

• ChemBase编号: 743871
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(c1cc(OC2CCN(CC(=O)O)CC2)ccc1)NCCc1ccccc1
• Canonical SMILES: OC(=O)CN1CCC(CC1)Oc1cccc(c1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H26N2O4/c25-21(26)16-24-13-10-19(11-14-24)28-20-8-4-7-18(15-20)22(27)23-12-9-17-5-2-1-3-6-17/h1-8,15,19H,9-14,16H2,(H,23,27)(H,25,26)
• InChIKey: LPCIRUOFCNBLCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1495726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.32190055
• LogD (pH = 7.4): -0.32948187
• Log P: -0.3218684
• 摩尔折射率: 107.3996 cm^3
• 极化性: 41.31506 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: 2.53
• LOG S: -6.22
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8