3-[(dimethylamino)methyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-3-ol

• ChemBase编号: 469352
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: C(=O)(N1CC(CN(C)C)(O)CCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1ccccc1c1nnn[nH]1)C
• InChI: InChI=1S/C16H22N6O2/c1-21(2)10-16(24)8-5-9-22(11-16)15(23)13-7-4-3-6-12(13)14-17-19-20-18-14/h3-4,6-7,24H,5,8-11H2,1-2H3,(H,17,18,19,20)
• InChIKey: ZFHTXUYNLODPQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[2-(1H-tetrazol-5-yl)benzoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 4.1332316
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7603067
• LogD (pH = 7.4): -1.7270387
• Log P: -1.736866
• 摩尔折射率: 103.7042 cm^3
• 极化性: 34.669975 Å^3
• 极化表面积: 98.24 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: 2
• Log P: -1.17
• LOG S: -1.92
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 4