2-[1-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}methyl)piperidin-3-yl]propan-2-ol

• ChemBase编号: 567377
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: n1(nc(cc1C)C)Cc1ccc(CN2CC(C(O)(C)C)CCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)CN1CCCC(C1)C(O)(C)C
• InChI: InChI=1S/C21H31N3O/c1-16-12-17(2)24(22-16)14-19-9-7-18(8-10-19)13-23-11-5-6-20(15-23)21(3,4)25/h7-10,12,20,25H,5-6,11,13-15H2,1-4H3
• InChIKey: HDOLZOCFCFAGJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}methyl)piperidin-3-yl]propan-2-ol
• IUPAC传统名: 2-[1-({4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}methyl)piperidin-3-yl]propan-2-ol
• 别名: 2-(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzyl}-3-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 15.028803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44781718
• LogD (pH = 7.4): 0.90734154
• Log P: 2.915276
• 摩尔折射率: 115.3584 cm^3
• 极化性: 40.01543 Å^3
• 极化表面积: 41.29 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: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.74
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5