4-(2-methylphenoxy)-1-(1-methylpyrrolidine-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 365644
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(C1CN(CC1)C)N1CCC(C(=O)O)(Oc2c(C)cccc2)CC1
• Canonical SMILES: CN1CCC(C1)C(=O)N1CCC(CC1)(Oc1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-14-5-3-4-6-16(14)25-19(18(23)24)8-11-21(12-9-19)17(22)15-7-10-20(2)13-15/h3-6,15H,7-13H2,1-2H3,(H,23,24)
• InChIKey: HVUQIVHAEFACHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenoxy)-1-(1-methylpyrrolidine-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylphenoxy)-1-(1-methylpyrrolidine-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(2-methylphenoxy)-1-[(1-methylpyrrolidin-3-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5258343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2474085
• LogD (pH = 7.4): -1.2499032
• Log P: -1.244986
• 摩尔折射率: 94.3804 cm^3
• 极化性: 36.676327 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.48
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4