1-(3-carbamoylpyridin-2-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid

• ChemBase编号: 429758
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(C(=O)O)(CC1)CCCc1ccccc1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC(CC1)(CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H25N3O3/c22-18(25)17-9-5-13-23-19(17)24-14-11-21(12-15-24,20(26)27)10-4-8-16-6-2-1-3-7-16/h1-3,5-7,9,13H,4,8,10-12,14-15H2,(H2,22,25)(H,26,27)
• InChIKey: MXRQMIFEAJZWAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-carbamoylpyridin-2-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-carbamoylpyridin-2-yl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• 别名: 1-[3-(aminocarbonyl)pyridin-2-yl]-4-(3-phenylpropyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1662765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0147433
• LogD (pH = 7.4): 0.42567074
• Log P: 2.2621436
• 摩尔折射率: 104.5025 cm^3
• 极化性: 39.285946 Å^3
• 极化表面积: 96.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.31
• 极化表面积: 96.52 Å^2
• 可自由旋转的化学键: 7