N-(2,2-dimethyloxan-4-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase编号: 438409
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C17H30N6O2/c1-13-4-7-22(8-5-13)11-15-19-20-21-23(15)12-16(24)18-14-6-9-25-17(2,3)10-14/h13-14H,4-12H2,1-3H3,(H,18,24)
• InChIKey: XAFOEBUFDZWRPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.0405245
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8917117
• LogD (pH = 7.4): 0.016436607
• Log P: 0.0577147
• 摩尔折射率: 108.4309 cm^3
• 极化性: 36.86194 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.24
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5