1-{4-[(6-ethyl-4-methylquinolin-2-yl)amino]piperidin-1-yl}-2-methylpropan-1-one

• ChemBase编号: 652079
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(C(=O)C(C)C)CCC(Nc2nc3c(c(c2)C)cc(cc3)CC)CC1
• Canonical SMILES: CCc1ccc2c(c1)c(C)cc(n2)NC1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C21H29N3O/c1-5-16-6-7-19-18(13-16)15(4)12-20(23-19)22-17-8-10-24(11-9-17)21(25)14(2)3/h6-7,12-14,17H,5,8-11H2,1-4H3,(H,22,23)
• InChIKey: XVJRINVXDJGQRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(6-ethyl-4-methylquinolin-2-yl)amino]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC传统名: 1-{4-[(6-ethyl-4-methylquinolin-2-yl)amino]piperidin-1-yl}-2-methylpropan-1-one
• 别名: 6-ethyl-N-(1-isobutyrylpiperidin-4-yl)-4-methylquinolin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9000025
• LogD (pH = 7.4): 4.0551324
• Log P: 4.16677
• 摩尔折射率: 104.0937 cm^3
• 极化性: 40.532875 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.68
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4