2-methyl-4-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}quinoline

• ChemBase编号: 637588
• 分子式: C27H32N4O
• 平均质量: 428.56918
• 单一同位素质量: 428.25761166
• SMILES: C(=O)(c1c2c(nc(c1)C)cccc2)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1nc2ccccc2c(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C27H32N4O/c1-20-8-3-6-12-26(20)30-16-14-29(15-17-30)22-9-7-13-31(19-22)27(32)24-18-21(2)28-25-11-5-4-10-23(24)25/h3-6,8,10-12,18,22H,7,9,13-17,19H2,1-2H3
• InChIKey: UTTWSJIRGVJTRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 2-methyl-4-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}quinoline
• 别名: 2-methyl-4-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1364622
• LogD (pH = 7.4): 3.8373494
• Log P: 4.2961335
• 摩尔折射率: 130.2627 cm^3
• 极化性: 50.73565 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.95
• LOG S: -5.58
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3