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

• ChemBase编号: 667285
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC(C(N(C)C)C)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)Cc1nc2ccccc2nc1C)C)C
• InChI: InChI=1S/C19H28N4/c1-14-19(21-18-8-6-5-7-17(18)20-14)13-23-11-9-16(10-12-23)15(2)22(3)4/h5-8,15-16H,9-13H2,1-4H3
• InChIKey: JUNNCNKUEPGXMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5697963
• LogD (pH = 7.4): -1.1111926
• Log P: 2.357299
• 摩尔折射率: 94.7503 cm^3
• 极化性: 38.636242 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.39
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4