({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(3-methylquinoxalin-2-yl)methyl]amine

• ChemBase编号: 580808
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: n1c(c(nc2c1cccc2)C)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C26H34N4O/c1-20-26(28-25-9-5-4-8-24(25)27-20)19-29(2)17-22-7-6-15-30(18-22)16-14-21-10-12-23(31-3)13-11-21/h4-5,8-13,22H,6-7,14-19H2,1-3H3
• InChIKey: DCFUYIOKXPPDPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(3-methylquinoxalin-2-yl)methyl]amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(3-methylquinoxalin-2-yl)methyl]amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)methyl[(3-methyl-2-quinoxalinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.70436347
• LogD (pH = 7.4): 1.5160338
• Log P: 3.8377438
• 摩尔折射率: 126.0635 cm^3
• 极化性: 50.668587 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.26
• LOG S: -3.48
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7