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

• ChemBase编号: 483564
• 分子式: C21H32N6O2
• 平均质量: 400.51778
• 单一同位素质量: 400.25867429
• SMILES: c1(n(nnn1)CCCC(=O)NCCc1c(OC)cccc1)CN1CCC(CC1)C
• Canonical SMILES: COc1ccccc1CCNC(=O)CCCn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C21H32N6O2/c1-17-10-14-26(15-11-17)16-20-23-24-25-27(20)13-5-8-21(28)22-12-9-18-6-3-4-7-19(18)29-2/h3-4,6-7,17H,5,8-16H2,1-2H3,(H,22,28)
• InChIKey: GRNITFWWTFKJQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.337778
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34461376
• LogD (pH = 7.4): 1.6554819
• Log P: 1.7805139
• 摩尔折射率: 126.1836 cm^3
• 极化性: 43.455223 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.47
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9