1-(4-methylpiperazin-1-yl)-3-[1-(2-methylquinolin-4-yl)piperidin-3-yl]propan-1-one

• ChemBase编号: 484649
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(N2CC(CCC(=O)N3CCN(CC3)C)CCC2)c2c(nc(c1)C)cccc2
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C23H32N4O/c1-18-16-22(20-7-3-4-8-21(20)24-18)27-11-5-6-19(17-27)9-10-23(28)26-14-12-25(2)13-15-26/h3-4,7-8,16,19H,5-6,9-15,17H2,1-2H3
• InChIKey: BTQNBIVBHQIJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperazin-1-yl)-3-[1-(2-methylquinolin-4-yl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-methylpiperazin-1-yl)-3-[1-(2-methylquinolin-4-yl)piperidin-3-yl]propan-1-one
• 别名: 2-methyl-4-{3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7130204
• LogD (pH = 7.4): 1.2854174
• Log P: 2.6420782
• 摩尔折射率: 114.1461 cm^3
• 极化性: 45.08901 Å^3
• 极化表面积: 39.68 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: 3.27
• LOG S: -4.77
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4