1-(1-methylpiperidine-2-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylic acid

• ChemBase编号: 734833
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)CCOc1ccccc1)C1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1C(=O)N1CCC(CC1)(CCOc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H30N2O4/c1-22-13-6-5-9-18(22)19(24)23-14-10-21(11-15-23,20(25)26)12-16-27-17-7-3-2-4-8-17/h2-4,7-8,18H,5-6,9-16H2,1H3,(H,25,26)
• InChIKey: UANTZYGEJSADAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidine-2-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-methylpiperidine-2-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylic acid
• 别名: 1-[(1-methylpiperidin-2-yl)carbonyl]-4-(2-phenoxyethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.055672
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37547794
• LogD (pH = 7.4): -0.44755772
• Log P: -0.36941302
• 摩尔折射率: 103.2481 cm^3
• 极化性: 40.42677 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.07
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6