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

• ChemBase编号: 587995
• 分子式: C11H19N5O3
• 平均质量: 269.30026
• 单一同位素质量: 269.14878949
• SMILES: n1nn(cn1)CCCC(=O)N1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C11H19N5O3/c17-8-11(19)4-2-5-15(7-11)10(18)3-1-6-16-9-12-13-14-16/h9,17,19H,1-8H2
• InChIKey: YWXIVXHCPGJCHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 3-(hydroxymethyl)-1-[4-(1H-tetrazol-1-yl)butanoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559802
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9940927
• LogD (pH = 7.4): -1.9940926
• Log P: -1.9940923
• 摩尔折射率: 80.3746 cm^3
• 极化性: 25.67524 Å^3
• 极化表面积: 104.37 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: 2
• Log P: -1.77
• LOG S: -0.96
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 5