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

• ChemBase编号: 699912
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(cn(nc1)C)CN1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnn(c1)C)CCc1ccccc1
• InChI: InChI=1S/C19H27N3O/c1-21-13-18(12-20-21)14-22-11-5-9-19(15-22,16-23)10-8-17-6-3-2-4-7-17/h2-4,6-7,12-13,23H,5,8-11,14-16H2,1H3
• InChIKey: CMMRICXFIVMVBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• 别名: [1-[(1-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): -0.089676395
• LogD (pH = 7.4): 1.6780478
• Log P: 2.6780126
• 摩尔折射率: 105.5875 cm^3
• 极化性: 36.413296 Å^3
• 极化表面积: 41.29 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.2
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6