{1-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 467208
• 分子式: C31H35N5O
• 平均质量: 493.6425
• 单一同位素质量: 493.28416077
• SMILES: C(=O)(N1CCC(C(N(Cc2cnccc2)C)Cc2ccccc2)CC1)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1ccc2c(c1)nc(c(n2)C)C)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C31H35N5O/c1-22-23(2)34-29-19-27(11-12-28(29)33-22)31(37)36-16-13-26(14-17-36)30(18-24-8-5-4-6-9-24)35(3)21-25-10-7-15-32-20-25/h4-12,15,19-20,26,30H,13-14,16-18,21H2,1-3H3
• InChIKey: GZXBETCXSSBUNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {1-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: (1-{1-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-4-piperidinyl}-2-phenylethyl)methyl(3-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5373786
• LogD (pH = 7.4): 1.81276
• Log P: 3.9269202
• 摩尔折射率: 147.2678 cm^3
• 极化性: 58.05014 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.55
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7