1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-methyl-3-phenylpiperidine

• ChemBase编号: 755912
• 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(c2ccccc2)(CCC1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)(C)c1ccccc1)C(C)C
• InChI: InChI=1S/C21H29N3O/c1-5-24-19(14-18(22-24)16(2)3)20(25)23-13-9-12-21(4,15-23)17-10-7-6-8-11-17/h6-8,10-11,14,16H,5,9,12-13,15H2,1-4H3
• InChIKey: XVNHCZWKLBFSDE-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-methyl-3-phenylpiperidine
• IUPAC传统名: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-3-methyl-3-phenylpiperidine
• 别名: 1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-methyl-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.077874
• LogD (pH = 7.4): 4.0779424
• Log P: 4.0779433
• 摩尔折射率: 113.3589 cm^3
• 极化性: 38.939953 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: 3.16
• LOG S: -6.27
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4