N-[(2,6-difluoro-3-methylphenyl)methyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase编号: 352247
• 分子式: C20H28F2N6O
• 平均质量: 406.4727264
• 单一同位素质量: 406.22926599
• SMILES: c1(n(nnn1)CCCC(=O)NCc1c(c(ccc1F)C)F)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C20H28F2N6O/c1-14-7-10-27(11-8-14)13-18-24-25-26-28(18)9-3-4-19(29)23-12-16-17(21)6-5-15(2)20(16)22/h5-6,14H,3-4,7-13H2,1-2H3,(H,23,29)
• InChIKey: DZGOZTSUIRXWJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methylphenyl)methyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC传统名: N-[(2,6-difluoro-3-methylphenyl)methyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• 别名: N-(2,6-difluoro-3-methylbenzyl)-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanamide

理论计算性质

JChem

• Acid pKa: 13.972876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0124491
• LogD (pH = 7.4): 2.323317
• Log P: 2.4483492
• 摩尔折射率: 120.4394 cm^3
• 极化性: 40.262592 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: 3.16
• LOG S: -4.17
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8