3-{1-[2-(pyrrolidin-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl}phenol

• ChemBase编号: 864624
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(ncc(C(=O)N2CCC(c3cc(O)ccc3)CC2)cn1)N1CCCC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C20H24N4O2/c25-18-5-3-4-16(12-18)15-6-10-23(11-7-15)19(26)17-13-21-20(22-14-17)24-8-1-2-9-24/h3-5,12-15,25H,1-2,6-11H2
• InChIKey: BTUXOTMJSYCVSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(pyrrolidin-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl}phenol
• IUPAC传统名: 3-{1-[2-(pyrrolidin-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl}phenol
• 别名: 3-{1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)carbonyl]piperidin-4-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.454668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5078757
• LogD (pH = 7.4): 2.5041883
• Log P: 2.5079792
• 摩尔折射率: 102.2762 cm^3
• 极化性: 37.832863 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: 2.07
• LOG S: -2.96
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3