1-(3,3-diphenylpiperidin-1-yl)-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 510011
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1nn(c(n1)C)CCC(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)CCn1nnnc1C
• InChI: InChI=1S/C22H25N5O/c1-18-23-24-25-27(18)16-13-21(28)26-15-8-14-22(17-26,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12H,8,13-17H2,1H3
• InChIKey: VCYNGQQZVQIQLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,3-diphenylpiperidin-1-yl)-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-(3,3-diphenylpiperidin-1-yl)-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-3,3-diphenylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6921291
• LogD (pH = 7.4): 2.6921299
• Log P: 2.6921299
• 摩尔折射率: 132.071 cm^3
• 极化性: 41.54977 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.99
• LOG S: -4.36
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5