N-methyl-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-(piperidin-4-yl)benzamide

• ChemBase编号: 682357
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N(C2CCNCC2)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)Cn1nnnc1C)C1CCNCC1
• InChI: InChI=1S/C16H22N6O/c1-12-18-19-20-22(12)11-13-3-5-14(6-4-13)16(23)21(2)15-7-9-17-10-8-15/h3-6,15,17H,7-11H2,1-2H3
• InChIKey: CDRZMPJNIGLEBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-(piperidin-4-yl)benzamide
• IUPAC传统名: N-methyl-4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]-N-(piperidin-4-yl)benzamide
• 别名: N-methyl-4-[(5-methyl-1H-tetrazol-1-yl)methyl]-N-piperidin-4-ylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0781653
• LogD (pH = 7.4): -2.3932683
• Log P: 0.14200017
• 摩尔折射率: 101.6161 cm^3
• 极化性: 33.200397 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.23
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4