4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-(1,4-oxazepan-4-yl)butan-1-one

• ChemBase编号: 364591
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: c1(n(nnn1)CCCC(=O)N1CCCOCC1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCOCCC1
• InChI: InChI=1S/C17H30N6O2/c1-15-5-9-21(10-6-15)14-16-18-19-20-23(16)8-2-4-17(24)22-7-3-12-25-13-11-22/h15H,2-14H2,1H3
• InChIKey: UIESMJKORYNPCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-(1,4-oxazepan-4-yl)butan-1-one
• IUPAC传统名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-(1,4-oxazepan-4-yl)butan-1-one
• 别名: 4-(4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}butanoyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4457141
• LogD (pH = 7.4): -0.13484582
• Log P: -0.009813793
• 摩尔折射率: 109.1894 cm^3
• 极化性: 36.86224 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.61
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6