methyl[2-methyl-2-(morpholin-4-ylmethyl)propyl](quinolin-5-ylmethyl)amine

• ChemBase编号: 456269
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c2c(nccc2)ccc1)CN(CC(CN1CCOCC1)(C)C)C
• Canonical SMILES: CN(CC(CN1CCOCC1)(C)C)Cc1cccc2c1cccn2
• InChI: InChI=1S/C20H29N3O/c1-20(2,16-23-10-12-24-13-11-23)15-22(3)14-17-6-4-8-19-18(17)7-5-9-21-19/h4-9H,10-16H2,1-3H3
• InChIKey: LYKUAWZMWZVXPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-methyl-2-(morpholin-4-ylmethyl)propyl](quinolin-5-ylmethyl)amine
• IUPAC传统名: methyl[2-methyl-2-(morpholin-4-ylmethyl)propyl](quinolin-5-ylmethyl)amine
• 别名: N,2,2-trimethyl-3-(4-morpholinyl)-N-(5-quinolinylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1603016
• LogD (pH = 7.4): 0.40387672
• Log P: 2.904076
• 摩尔折射率: 99.2403 cm^3
• 极化性: 40.289104 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.73
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6