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

• ChemBase编号: 375326
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nc(nc(c1)C1CN(C(=O)Cc2ccncc2)CCC1)C)N1CCOCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1)Cc1ccncc1
• InChI: InChI=1S/C21H27N5O2/c1-16-23-19(14-20(24-16)25-9-11-28-12-10-25)18-3-2-8-26(15-18)21(27)13-17-4-6-22-7-5-17/h4-7,14,18H,2-3,8-13,15H2,1H3
• InChIKey: MBOBGZVBOJCTDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(pyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(pyridin-4-yl)ethanone
• 别名: 4-{2-methyl-6-[1-(4-pyridinylacetyl)-3-piperidinyl]-4-pyrimidinyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2577446
• LogD (pH = 7.4): 1.7380159
• Log P: 1.7471905
• 摩尔折射率: 108.1633 cm^3
• 极化性: 40.839672 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: 0.18
• LOG S: -2.15
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4