1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 388886
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1(nnnc1C)CC(=O)N1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cn1nnnc1C)CC=C(C)C
• InChI: InChI=1S/C15H25N5O2/c1-12(2)5-7-15(11-21)6-4-8-19(10-15)14(22)9-20-13(3)16-17-18-20/h5,21H,4,6-11H2,1-3H3
• InChIKey: IPEVXDVMRSVFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-2-(5-methyl-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: {3-(3-methyl-2-buten-1-yl)-1-[(5-methyl-1H-tetrazol-1-yl)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12188301
• LogD (pH = 7.4): 0.121883504
• Log P: 0.12188353
• 摩尔折射率: 97.6635 cm^3
• 极化性: 31.990496 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: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.19
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5