4-methyl-1-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidin-1-yl)pentan-1-one

• ChemBase编号: 317498
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: n1c(ncc(c1C1CCN(C(=O)CCC(C)C)CC1)/C=C/C)c1cnccc1
• Canonical SMILES: C/C=C/c1cnc(nc1C1CCN(CC1)C(=O)CCC(C)C)c1cccnc1
• InChI: InChI=1S/C23H30N4O/c1-4-6-19-16-25-23(20-7-5-12-24-15-20)26-22(19)18-10-13-27(14-11-18)21(28)9-8-17(2)3/h4-7,12,15-18H,8-11,13-14H2,1-3H3/b6-4+
• InChIKey: OIEXJEJJLSSCDN-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidin-1-yl)pentan-1-one
• IUPAC传统名: 4-methyl-1-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidin-1-yl)pentan-1-one
• 别名: 4-[1-(4-methylpentanoyl)-4-piperidinyl]-5-[(1E)-1-propen-1-yl]-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0981116
• LogD (pH = 7.4): 4.106799
• Log P: 4.106911
• 摩尔折射率: 124.3028 cm^3
• 极化性: 44.03186 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -5.29
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5