(3S)-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperidine-3-carboxylic acid

• ChemBase编号: 676337
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N2C[C@@H](C(=O)O)CCC2)cc1
• Canonical SMILES: OC(=O)[C@H]1CCCN(C1)C(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C16H19N5O3/c1-11-17-18-19-21(11)9-12-4-6-13(7-5-12)15(22)20-8-2-3-14(10-20)16(23)24/h4-7,14H,2-3,8-10H2,1H3,(H,23,24)/t14-/m0/s1
• InChIKey: DFOMFOOXIWHMHN-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperidine-3-carboxylic acid
• IUPAC传统名: (3S)-1-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperidine-3-carboxylic acid
• 别名: (3S)-1-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.026991
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.75634694
• LogD (pH = 7.4): -2.4161367
• Log P: 0.7272601
• 摩尔折射率: 99.6876 cm^3
• 极化性: 32.267075 Å^3
• 极化表面积: 101.21 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: 6
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.2
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4