1-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 821957
• 分子式: C28H33N5O2
• 平均质量: 471.59392
• 单一同位素质量: 471.26342532
• SMILES: N1(C(=O)C(N2CCOCC2)c2cnccc2)CC(c2c(cnc(n2)C)Cc2ccccc2)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)C(c1cccnc1)N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C28H33N5O2/c1-21-30-19-25(17-22-7-3-2-4-8-22)26(31-21)24-10-6-12-33(20-24)28(34)27(23-9-5-11-29-18-23)32-13-15-35-16-14-32/h2-5,7-9,11,18-19,24,27H,6,10,12-17,20H2,1H3
• InChIKey: KNJKWCIZLVIRNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethanone
• 别名: 4-[2-[3-(5-benzyl-2-methyl-4-pyrimidinyl)-1-piperidinyl]-2-oxo-1-(3-pyridinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.830664
• LogD (pH = 7.4): 2.978171
• Log P: 2.9804037
• 摩尔折射率: 136.2234 cm^3
• 极化性: 52.579002 Å^3
• 极化表面积: 71.45 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: 6
• 质子供体: 0
• Log P: 3.81
• LOG S: -2.56
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6