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

• ChemBase编号: 826131
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1C(CCCO)CCCC1
• Canonical SMILES: OCCCC1CCCCN1Cc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H29N3O/c1-15-8-9-17(12-16(15)2)20-18(13-21-22-20)14-23-10-4-3-6-19(23)7-5-11-24/h8-9,12-13,19,24H,3-7,10-11,14H2,1-2H3,(H,21,22)
• InChIKey: AYTZJAXWAMTSDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.493476
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7234933
• LogD (pH = 7.4): 2.0950727
• Log P: 4.0760984
• 摩尔折射率: 100.7492 cm^3
• 极化性: 39.649143 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 3.6
• LOG S: -2.96
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6