3-methyl-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-3-phenylpiperidine

• ChemBase编号: 364418
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N2CC(c3ccccc3)(CCC2)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nnnc1C)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-17-23-24-25-27(17)15-18-9-11-19(12-10-18)21(28)26-14-6-13-22(2,16-26)20-7-4-3-5-8-20/h3-5,7-12H,6,13-16H2,1-2H3
• InChIKey: NHHLDFAWFQHIKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-3-phenylpiperidine
• IUPAC传统名: 3-methyl-1-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-3-phenylpiperidine
• 别名: 3-methyl-1-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.225385
• LogD (pH = 7.4): 3.2253857
• Log P: 3.2253857
• 摩尔折射率: 122.5664 cm^3
• 极化性: 41.250027 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: 2.23
• LOG S: -4.84
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4