3-(1-methyl-1H-pyrazol-4-yl)-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 626273
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H29N3O/c1-17-6-3-4-8-20(17)11-9-18-7-5-13-24(16-18)21(25)12-10-19-14-22-23(2)15-19/h3-4,6,8,14-15,18H,5,7,9-13,16H2,1-2H3
• InChIKey: QRPGYTQHQMRWOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 3-[2-(2-methylphenyl)ethyl]-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8754306
• LogD (pH = 7.4): 3.8755326
• Log P: 3.875534
• 摩尔折射率: 113.4374 cm^3
• 极化性: 39.078995 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -5.12
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6