1-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 758213
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)CCO)CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCCC(C1)(CC=C)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-2-6-19(18(25)26)7-3-8-21(12-19)17(24)14-4-5-16-15(11-14)20-13-22(16)9-10-23/h2,4-5,11,13,23H,1,3,6-10,12H2,(H,25,26)
• InChIKey: BXFVADSAUZHAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[1-(2-hydroxyethyl)-1,3-benzodiazole-5-carbonyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-{[1-(2-hydroxyethyl)-1H-benzimidazol-5-yl]carbonyl}piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0005198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08461138
• LogD (pH = 7.4): -1.5703577
• Log P: 0.6617514
• 摩尔折射率: 97.0043 cm^3
• 极化性: 37.82601 Å^3
• 极化表面积: 95.66 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: 0.54
• LOG S: -2.27
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6