4-(2-methylphenoxy)-1-[(2S)-piperidine-2-carbonyl]piperidine-4-carboxylic acid

• ChemBase编号: 623260
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(C(=O)[C@H]2NCCCC2)CC1
• Canonical SMILES: O=C([C@@H]1CCCCN1)N1CCC(CC1)(Oc1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-14-6-2-3-8-16(14)25-19(18(23)24)9-12-21(13-10-19)17(22)15-7-4-5-11-20-15/h2-3,6,8,15,20H,4-5,7,9-13H2,1H3,(H,23,24)/t15-/m0/s1
• InChIKey: OVWXQSFTLYVCPH-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenoxy)-1-[(2S)-piperidine-2-carbonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylphenoxy)-1-[(2S)-piperidine-2-carbonyl]piperidine-4-carboxylic acid
• 别名: 4-(2-methylphenoxy)-1-[(2S)-piperidin-2-ylcarbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5718856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.61566347
• LogD (pH = 7.4): -0.62385404
• Log P: -0.6131256
• 摩尔折射率: 93.4307 cm^3
• 极化性: 36.676327 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 2.13
• LOG S: -3.54
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4