1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 353910
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1(nnnc1)CC(=O)N1CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Cn1cnnn1)Cc1ccccc1
• InChI: InChI=1S/C16H21N5O2/c22-12-16(10-14-4-2-1-3-5-14)6-8-20(9-7-16)15(23)11-21-13-17-18-19-21/h1-5,13,22H,6-12H2
• InChIKey: UFWNIOZBQAKNEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: [4-benzyl-1-(1H-tetrazol-1-ylacetyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20613825
• LogD (pH = 7.4): 0.20613836
• Log P: 0.20613836
• 摩尔折射率: 98.8712 cm^3
• 极化性: 32.614365 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.72
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5