4-(hydroxymethyl)-1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 577500
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CCC(CC1)(O)CO)OC
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1ccc(c(c1)Cn1cccn1)OC
• InChI: InChI=1S/C18H25N3O3/c1-24-17-4-3-15(11-16(17)13-21-8-2-7-19-21)12-20-9-5-18(23,14-22)6-10-20/h2-4,7-8,11,22-23H,5-6,9-10,12-14H2,1H3
• InChIKey: QCIQPERTJJVUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.807693
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9339957
• LogD (pH = 7.4): -0.17969748
• Log P: 0.46103078
• 摩尔折射率: 104.4861 cm^3
• 极化性: 35.93544 Å^3
• 极化表面积: 70.75 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: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -0.42
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 6