2-(2-hydroxyphenyl)-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 606488
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nc(nc(c1)C1CN(C(=O)Cc2c(O)cccc2)CCC1)C)N1CCCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1)Cc1ccccc1O
• InChI: InChI=1S/C22H28N4O2/c1-16-23-19(14-21(24-16)25-10-4-5-11-25)18-8-6-12-26(15-18)22(28)13-17-7-2-3-9-20(17)27/h2-3,7,9,14,18,27H,4-6,8,10-13,15H2,1H3
• InChIKey: YCBIYHFTSPVOHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenyl)-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-hydroxyphenyl)-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 2-(2-{3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}-2-oxoethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.286214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9692109
• LogD (pH = 7.4): 3.3553627
• Log P: 3.369172
• 摩尔折射率: 110.7676 cm^3
• 极化性: 41.64193 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.1
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4