1-(1-ethylpyrrolidine-2-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 769706
• 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)C1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-2-20-12-6-9-16(20)17(22)21-13-10-19(11-14-21,18(23)24)25-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3,(H,23,24)
• InChIKey: SDSLUIRVTMQUDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethylpyrrolidine-2-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-ethylpyrrolidine-2-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-(1-ethylprolyl)-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

Provided by Chembridge

• Log P: 2.03
• LOG S: -3.46
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 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
• Acid pKa: 3.4982572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0902894
• LogD (pH = 7.4): -1.1238033
• Log P: -1.0889307