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

• ChemBase编号: 428865
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(C(=O)N2CC(CCc3c(C)cccc3)CCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H29N3O/c1-15(2)19-13-20(23-22-19)21(25)24-12-6-8-17(14-24)10-11-18-9-5-4-7-16(18)3/h4-5,7,9,13,15,17H,6,8,10-12,14H2,1-3H3,(H,22,23)
• InChIKey: UVFUARMQEIEXRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.722616
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.621891
• LogD (pH = 7.4): 4.620005
• Log P: 4.6220174
• 摩尔折射率: 103.2394 cm^3
• 极化性: 38.868008 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 3.61
• LOG S: -4.76
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5