1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 393772
• 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(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)C(c1cccnc1)N1CCOCC1)c1cccc(c1)C
• InChI: InChI=1S/C28H33N5O2/c1-20-6-3-7-22(16-20)25-18-30-21(2)31-26(25)24-9-5-11-33(19-24)28(34)27(23-8-4-10-29-17-23)32-12-14-35-15-13-32/h3-4,6-8,10,16-18,24,27H,5,9,11-15,19H2,1-2H3
• InChIKey: HFOHNFCVCVWLGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethanone
• 别名: 4-[2-{3-[2-methyl-5-(3-methylphenyl)-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): 2.9128973
• LogD (pH = 7.4): 3.0577855
• Log P: 3.0599713
• 摩尔折射率: 136.6636 cm^3
• 极化性: 53.948353 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.16
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5