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

• ChemBase编号: 485368
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CN1CCC(CC1)C)Cc1ncccc1
• Canonical SMILES: CC1CCN(CC1)Cc1cc2ccc(cc2n(c1=O)Cc1ccccn1)C
• InChI: InChI=1S/C23H27N3O/c1-17-8-11-25(12-9-17)15-20-14-19-7-6-18(2)13-22(19)26(23(20)27)16-21-5-3-4-10-24-21/h3-7,10,13-14,17H,8-9,11-12,15-16H2,1-2H3
• InChIKey: HACQMWWBNLHSAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[(4-methylpiperidin-1-yl)methyl]-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methyl-3-[(4-methylpiperidin-1-yl)methyl]-1-(pyridin-2-ylmethyl)quinolin-2-one
• 别名: 7-methyl-3-[(4-methyl-1-piperidinyl)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): 0.3842264
• LogD (pH = 7.4): 2.04806
• Log P: 3.5238135
• 摩尔折射率: 109.919 cm^3
• 极化性: 42.161884 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.8
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4