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

• ChemBase编号: 508323
• 分子式: C28H33N5O2
• 平均质量: 471.59392
• 单一同位素质量: 471.26342532
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(C(=O)C(N2CCOCC2)C)CCC1
• Canonical SMILES: CC(C(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C28H33N5O2/c1-20-6-3-4-8-24(20)25-18-30-27(22-9-11-29-12-10-22)31-26(25)23-7-5-13-33(19-23)28(34)21(2)32-14-16-35-17-15-32/h3-4,6,8-12,18,21,23H,5,7,13-17,19H2,1-2H3
• InChIKey: BBVAQJSOXHTUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(morpholin-4-yl)propan-1-one
• 别名: 4-(1-methyl-2-{3-[5-(2-methylphenyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}-2-oxoethyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9959342
• LogD (pH = 7.4): 3.5144014
• Log P: 3.527254
• 摩尔折射率: 147.5863 cm^3
• 极化性: 54.730114 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: 2.69
• LOG S: -2.62
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5