3-[2-(2-methylphenyl)ethyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine

• ChemBase编号: 509083
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C(=O)(N1CC(CCc2c(C)cccc2)CCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C22H25N5O/c1-16-7-2-3-9-18(16)13-12-17-8-6-14-27(15-17)22(28)20-11-5-4-10-19(20)21-23-25-26-24-21/h2-5,7,9-11,17H,6,8,12-15H2,1H3,(H,23,24,25,26)
• InChIKey: UBEDZCBZPFMXBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methylphenyl)ethyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• IUPAC传统名: 3-[2-(2-methylphenyl)ethyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• 别名: 3-[2-(2-methylphenyl)ethyl]-1-[2-(1H-tetrazol-5-yl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 4.1332936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1140847
• LogD (pH = 7.4): 2.7010286
• Log P: 4.3035
• 摩尔折射率: 123.2438 cm^3
• 极化性: 41.94661 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.7
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5