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

• ChemBase编号: 362291
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CN1C(CC)CCCC1)Cc1ncccc1
• Canonical SMILES: CCC1CCCCN1Cc1cc2ccc(cc2n(c1=O)Cc1ccccn1)C
• InChI: InChI=1S/C24H29N3O/c1-3-22-9-5-7-13-26(22)16-20-15-19-11-10-18(2)14-23(19)27(24(20)28)17-21-8-4-6-12-25-21/h4,6,8,10-12,14-15,22H,3,5,7,9,13,16-17H2,1-2H3
• InChIKey: PFALLNDDLCGMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-ethylpiperidin-1-yl)methyl]-7-methyl-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(2-ethylpiperidin-1-yl)methyl]-7-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one
• 别名: 3-[(2-ethyl-1-piperidinyl)methyl]-7-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): 0.8570715
• LogD (pH = 7.4): 2.3316195
• Log P: 4.175892
• 摩尔折射率: 114.3132 cm^3
• 极化性: 44.00735 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: 3.94
• LOG S: -3.89
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4