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

• ChemBase编号: 483986
• 分子式: C22H34N6O
• 平均质量: 398.54496
• 单一同位素质量: 398.27940974
• SMILES: c1(n(nnn1)CCCC(=O)NC(c1ccccc1)CCC)CN1CCC(CC1)C
• Canonical SMILES: CCCC(c1ccccc1)NC(=O)CCCn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C22H34N6O/c1-3-8-20(19-9-5-4-6-10-19)23-22(29)11-7-14-28-21(24-25-26-28)17-27-15-12-18(2)13-16-27/h4-6,9-10,18,20H,3,7-8,11-17H2,1-2H3,(H,23,29)
• InChIKey: SELGFHTWIPPWQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.908158
• Log P: 3.03319
• 摩尔折射率: 128.5092 cm^3
• 极化性: 44.61088 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 15.296354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5972899

Provided by Chembridge

• Log P: 3.75
• LOG S: -4.18
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1