methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)[(3-methylquinoxalin-2-yl)methyl]amine

• ChemBase编号: 410464
• 分子式: C26H34N4
• 平均质量: 402.57496
• 单一同位素质量: 402.27834711
• SMILES: n1c(c(nc2c1cccc2)C)CN(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(Cc1nc2ccccc2nc1C)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C26H34N4/c1-20-9-4-5-11-23(20)14-16-30-15-8-10-22(18-30)17-29(3)19-26-21(2)27-24-12-6-7-13-25(24)28-26/h4-7,9,11-13,22H,8,10,14-19H2,1-3H3
• InChIKey: HGQOSJRHCWHZKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)[(3-methylquinoxalin-2-yl)methyl]amine
• IUPAC传统名: methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)[(3-methylquinoxalin-2-yl)methyl]amine
• 别名: N-methyl-1-{1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}-N-[(3-methyl-2-quinoxalinyl)methyl]methanamine

理论计算性质

JChem

• 摩尔折射率: 124.6415 cm^3
• 极化性: 49.96239 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07653278
• LogD (pH = 7.4): 1.9900894
• Log P: 4.5088367

Provided by Chembridge

• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 4.62
• LOG S: -3.97