1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-3,3-diphenylpiperidine

• ChemBase编号: 707807
• 分子式: C25H29N3O
• 平均质量: 387.51726
• 单一同位素质量: 387.23106256
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C25H29N3O/c1-3-11-22-18-23(27(2)26-22)24(29)28-17-10-16-25(19-28,20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-9,12-15,18H,3,10-11,16-17,19H2,1-2H3
• InChIKey: IZQKOMIHIWXBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-3,3-diphenylpiperidine
• IUPAC传统名: 1-(2-methyl-5-propylpyrazole-3-carbonyl)-3,3-diphenylpiperidine
• 别名: 1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-3,3-diphenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7564325
• LogD (pH = 7.4): 4.7565207
• Log P: 4.7565217
• 摩尔折射率: 139.2262 cm^3
• 极化性: 44.863976 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.74
• LOG S: -6.86
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5