3-(3-methoxypropyl)-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 849311
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1ccc2c(c1)nc([nH]2)C)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-13-20-15-6-5-14(11-16(15)21-13)17(23)22-9-3-7-19(12-22,18(24)25)8-4-10-26-2/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,20,21)(H,24,25)
• InChIKey: KZBUUUSYMVODOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.077684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.043627515
• LogD (pH = 7.4): -1.417971
• Log P: 0.21255481
• 摩尔折射率: 96.8918 cm^3
• 极化性: 38.143005 Å^3
• 极化表面积: 95.52 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: 2
• Log P: 0.23
• LOG S: -3.33
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6