methyl[2-methyl-2-(morpholin-4-ylmethyl)propyl][1-(4-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 685097
• 分子式: C19H33N3O
• 平均质量: 319.48482
• 单一同位素质量: 319.26236269
• SMILES: C(CN(C(Cc1nccc(c1)C)C)C)(CN1CCOCC1)(C)C
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C19H33N3O/c1-16-6-7-20-18(12-16)13-17(2)21(5)14-19(3,4)15-22-8-10-23-11-9-22/h6-7,12,17H,8-11,13-15H2,1-5H3
• InChIKey: XWKATDCOWMGLLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-methyl-2-(morpholin-4-ylmethyl)propyl][1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: methyl[2-methyl-2-(morpholin-4-ylmethyl)propyl][1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: (2,2-dimethyl-3-morpholin-4-ylpropyl)methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2086365
• LogD (pH = 7.4): 0.5526908
• Log P: 2.7772303
• 摩尔折射率: 96.7993 cm^3
• 极化性: 38.091133 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -1.71
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7