1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-N-phenylpiperidin-3-amine

• ChemBase编号: 517797
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CC(Nc3ccccc3)CCC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C20H22N6O/c1-25-23-19(22-24-25)15-9-11-16(12-10-15)20(27)26-13-5-8-18(14-26)21-17-6-3-2-4-7-17/h2-4,6-7,9-12,18,21H,5,8,13-14H2,1H3
• InChIKey: VYXJGEMQFKHGEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-N-phenylpiperidin-3-amine
• IUPAC传统名: 1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]-N-phenylpiperidin-3-amine
• 别名: 1-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]-N-phenyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.174894
• LogD (pH = 7.4): 3.223517
• Log P: 3.2241735
• 摩尔折射率: 129.002 cm^3
• 极化性: 39.46704 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.73
• LOG S: -3.32
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4