2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenol

• ChemBase编号: 742357
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(N1CC(c2cc(nc(n2)C)N2CCCC2)CCC1)c1c(O)cccc1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)C(=O)c1ccccc1O
• InChI: InChI=1S/C21H26N4O2/c1-15-22-18(13-20(23-15)24-10-4-5-11-24)16-7-6-12-25(14-16)21(27)17-8-2-3-9-19(17)26/h2-3,8-9,13,16,26H,4-7,10-12,14H2,1H3
• InChIKey: ACPSSBGMFBMDPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 2-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenol
• 别名: 2-({3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 8.177084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5424016
• LogD (pH = 7.4): 3.8674934
• Log P: 3.9426842
• 摩尔折射率: 106.7162 cm^3
• 极化性: 39.58947 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.77
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3