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

• ChemBase编号: 480355
• 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)CN1CC(O)(CO)CCC1)OC
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1ccc(c(c1)Cn1cccn1)OC
• InChI: InChI=1S/C18H25N3O3/c1-24-17-5-4-15(10-16(17)12-21-9-3-7-19-21)11-20-8-2-6-18(23,13-20)14-22/h3-5,7,9-10,22-23H,2,6,8,11-14H2,1H3
• InChIKey: FIBUOZOUHOIRGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.575184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6876365
• LogD (pH = 7.4): 0.08624925
• Log P: 0.9184337
• 摩尔折射率: 104.2653 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: 0.19
• LOG S: -0.77
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 6