{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol

• ChemBase编号: 595108
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c1(c(nn(c1)CC)C)CN1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cn(nc1C)CC)CCc1ccccc1
• InChI: InChI=1S/C21H31N3O/c1-3-24-15-20(18(2)22-24)14-23-13-7-11-21(16-23,17-25)12-10-19-8-5-4-6-9-19/h4-6,8-9,15,25H,3,7,10-14,16-17H2,1-2H3
• InChIKey: IIGLSJJHBPLNBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• 别名: [1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(2-phenylethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.070705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30109742
• LogD (pH = 7.4): 2.0545595
• Log P: 3.1661906
• 摩尔折射率: 114.9276 cm^3
• 极化性: 40.020638 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.91
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6