3-(2-methylphenyl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine

• ChemBase编号: 612127
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H23N5O/c1-16-5-2-3-7-20(16)19-6-4-12-25(14-19)21(27)18-10-8-17(9-11-18)13-26-15-22-23-24-26/h2-3,5,7-11,15,19H,4,6,12-14H2,1H3
• InChIKey: KOWLSBJBZLZGOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2377412
• LogD (pH = 7.4): 3.2377415
• Log P: 3.2377415
• 摩尔折射率: 118.7688 cm^3
• 极化性: 39.41189 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.06
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4