7-methyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 358989
• 分子式: C28H27N3O
• 平均质量: 421.53348
• 单一同位素质量: 421.2154125
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CN1CC=C(CC1)c1ccccc1)Cc1ncccc1
• Canonical SMILES: Cc1ccc2c(c1)n(Cc1ccccn1)c(=O)c(c2)CN1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C28H27N3O/c1-21-10-11-24-18-25(19-30-15-12-23(13-16-30)22-7-3-2-4-8-22)28(32)31(27(24)17-21)20-26-9-5-6-14-29-26/h2-12,14,17-18H,13,15-16,19-20H2,1H3
• InChIKey: PIMKUAPWKDVWMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methyl-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1-(pyridin-2-ylmethyl)quinolin-2-one
• 别名: 7-methyl-3-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl]-1-(2-pyridinylmethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8035656
• LogD (pH = 7.4): 3.5871716
• Log P: 4.5466785
• 摩尔折射率: 130.71 cm^3
• 极化性: 49.783733 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.19
• LOG S: -5.79
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5