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

• ChemBase编号: 602975
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1ccccc1)C(N1CCCC1)C
• Canonical SMILES: CC(C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O)N1CCCC1
• InChI: InChI=1S/C19H26N2O4/c1-15(20-11-5-6-12-20)17(22)21-13-9-19(10-14-21,18(23)24)25-16-7-3-2-4-8-16/h2-4,7-8,15H,5-6,9-14H2,1H3,(H,23,24)
• InChIKey: SOMSDLLEFGSYOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4523015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0902478
• LogD (pH = 7.4): -1.1241467
• Log P: -1.0891339
• 摩尔折射率: 93.8318 cm^3
• 极化性: 36.750923 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: 2.41
• LOG S: -3.78
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5