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

• ChemBase编号: 527670
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(nnn1)CCCC(=O)NCc1c(C)cccc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCc1ccccc1C
• InChI: InChI=1S/C20H30N6O/c1-16-9-12-25(13-10-16)15-19-22-23-24-26(19)11-5-8-20(27)21-14-18-7-4-3-6-17(18)2/h3-4,6-7,16H,5,8-15H2,1-2H3,(H,21,27)
• InChIKey: DBJUIUOKJKBSRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.330688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72704524
• LogD (pH = 7.4): 2.0379133
• Log P: 2.1629453
• 摩尔折射率: 120.0066 cm^3
• 极化性: 40.852238 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.32
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8