6-(1-{[4-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 610990
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2ccc(OC3CCCC3)cc2)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C22H29N3O2/c1-16-23-21(13-22(26)24-16)18-5-4-12-25(15-18)14-17-8-10-20(11-9-17)27-19-6-2-3-7-19/h8-11,13,18-19H,2-7,12,14-15H2,1H3,(H,23,24,26)
• InChIKey: RQEOECWQEWIQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[4-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{[4-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• 别名: 6-{1-[4-(cyclopentyloxy)benzyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.67333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7817819
• LogD (pH = 7.4): 3.5732617
• Log P: 4.4785194
• 摩尔折射率: 107.2939 cm^3
• 极化性: 41.424732 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.09
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5