1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(2-methylphenyl)piperidine

• ChemBase编号: 377112
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)c1ccccc1C)C(C)C
• InChI: InChI=1S/C21H29N3O/c1-5-24-20(13-19(22-24)15(2)3)21(25)23-12-8-10-17(14-23)18-11-7-6-9-16(18)4/h6-7,9,11,13,15,17H,5,8,10,12,14H2,1-4H3
• InChIKey: VBAOKLAXJPBPAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(2-methylphenyl)piperidine
• IUPAC传统名: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-3-(2-methylphenyl)piperidine
• 别名: 1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(2-methylphenyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.213295
• LogD (pH = 7.4): 4.213363
• Log P: 4.213364
• 摩尔折射率: 114.002 cm^3
• 极化性: 38.862263 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4