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

• ChemBase编号: 336845
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)COc2ccc(CN3CC(c4ncncc4)CCC3)cc2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)COc1ccc(cc1)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C22H28N4O2/c27-22(26-12-1-2-13-26)16-28-20-7-5-18(6-8-20)14-25-11-3-4-19(15-25)21-9-10-23-17-24-21/h5-10,17,19H,1-4,11-16H2
• InChIKey: XYVRRHRKBJBYOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethanone
• 别名: 4-{1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]piperidin-3-yl}pyrimidine

理论计算性质

JChem

• Acid pKa: 16.586693
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0073606
• LogD (pH = 7.4): 0.7329625
• Log P: 1.914631
• 摩尔折射率: 109.2031 cm^3
• 极化性: 42.102085 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.82
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6