4-[(2-methylpyridin-3-yl)oxy]-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxylic acid

• ChemBase编号: 604414
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(C(=O)O)(Oc2c(nccc2)C)CC1
• Canonical SMILES: O=C(C1CC21CCC2)N1CCC(CC1)(Oc1cccnc1C)C(=O)O
• InChI: InChI=1S/C19H24N2O4/c1-13-15(4-2-9-20-13)25-19(17(23)24)7-10-21(11-8-19)16(22)14-12-18(14)5-3-6-18/h2,4,9,14H,3,5-8,10-12H2,1H3,(H,23,24)
• InChIKey: IOGIGWMVXDDRAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyridin-3-yl)oxy]-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(2-methylpyridin-3-yl)oxy]-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxylic acid
• 别名: 4-[(2-methylpyridin-3-yl)oxy]-1-(spiro[2.3]hex-1-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4950552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7365737
• LogD (pH = 7.4): -2.0649436
• Log P: -0.59279484
• 摩尔折射率: 90.0242 cm^3
• 极化性: 35.391663 Å^3
• 极化表面积: 79.73 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: 2.1
• LOG S: -3.5
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4