1-methyl-3-{4-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 865337
• 分子式: C29H33N5O3
• 平均质量: 499.60402
• 单一同位素质量: 499.25833994
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N1CCC(CC1)Oc1ccc(CN(Cc2cn(nc2)C)C)cc1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C29H33N5O3/c1-31(18-22-16-30-33(3)19-22)17-21-8-10-23(11-9-21)37-24-12-14-34(15-13-24)29(36)26-20-32(2)27-7-5-4-6-25(27)28(26)35/h4-11,16,19-20,24H,12-15,17-18H2,1-3H3
• InChIKey: WYLQMSHDLRGRBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{4-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-methyl-3-{4-[4-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]piperidine-1-carbonyl}quinolin-4-one
• 别名: 1-methyl-3-({4-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-1-piperidinyl}carbonyl)-4(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.47923848
• LogD (pH = 7.4): 2.2108002
• Log P: 2.7594562
• 摩尔折射率: 156.9863 cm^3
• 极化性: 54.917904 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.23
• LOG S: -4.72
• 极化表面积: 72.6 Å^2
• 可自由旋转的化学键: 7