4-phenoxy-1-[2-(pyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 575541
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C1(C(=O)O)(CCN(C(=O)CN2CCCC2)CC1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)CN1CCCC1
• InChI: InChI=1S/C18H24N2O4/c21-16(14-19-10-4-5-11-19)20-12-8-18(9-13-20,17(22)23)24-15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-14H2,(H,22,23)
• InChIKey: SZVNZDLSRCSYFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenoxy-1-[2-(pyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-phenoxy-1-[2-(pyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid
• 别名: 4-phenoxy-1-(pyrrolidin-1-ylacetyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3976076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6570411
• LogD (pH = 7.4): -1.7231048
• Log P: -1.6572189
• 摩尔折射率: 89.3379 cm^3
• 极化性: 34.91471 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.39
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5