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

• ChemBase编号: 359438
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(C1CCOC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(C1COCC1)C
• InChI: InChI=1S/C15H26N6O2/c1-12-3-6-20(7-4-12)9-14-16-17-18-21(14)10-15(22)19(2)13-5-8-23-11-13/h12-13H,3-11H2,1-2H3
• InChIKey: SEVCHLHGWVJKIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4251412
• LogD (pH = 7.4): -0.5169982
• Log P: -0.47572067
• 摩尔折射率: 99.4052 cm^3
• 极化性: 33.195854 Å^3
• 极化表面积: 76.38 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: 0
• Log P: 0.83
• LOG S: 0.35
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5