{4-[(3-methoxyphenyl)methyl]-1-(pyrimidin-2-yl)piperidin-4-yl}methanol

• ChemBase编号: 383030
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(N2CCC(Cc3cc(OC)ccc3)(CC2)CO)ncccn1
• Canonical SMILES: OCC1(CCN(CC1)c1ncccn1)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H23N3O2/c1-23-16-5-2-4-15(12-16)13-18(14-22)6-10-21(11-7-18)17-19-8-3-9-20-17/h2-5,8-9,12,22H,6-7,10-11,13-14H2,1H3
• InChIKey: FXANIKDGJWYGRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-methoxyphenyl)methyl]-1-(pyrimidin-2-yl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-methoxyphenyl)methyl]-1-(pyrimidin-2-yl)piperidin-4-yl}methanol
• 别名: [4-(3-methoxybenzyl)-1-pyrimidin-2-ylpiperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.094913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4116771
• LogD (pH = 7.4): 2.4138994
• Log P: 2.4139278
• 摩尔折射率: 91.1965 cm^3
• 极化性: 34.493668 Å^3
• 极化表面积: 58.48 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: 2.95
• LOG S: -4.0
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5