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

• ChemBase编号: 583986
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)C)C[C@@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@H]1CCCN(C1)C(=O)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C15H17N3O3/c1-17-9-16-12-7-10(4-5-13(12)17)14(19)18-6-2-3-11(8-18)15(20)21/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,20,21)/t11-/m0/s1
• InChIKey: TUANMUMOJQSAMC-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9101665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43911666
• LogD (pH = 7.4): -2.0677402
• Log P: 0.1613999
• 摩尔折射率: 76.9649 cm^3
• 极化性: 30.082079 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.34
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2