[2,2-dimethyl-3-(morpholin-4-yl)propyl](methyl)[(1-methylpiperidin-3-yl)methyl]amine

• ChemBase编号: 582607
• 分子式: C17H35N3O
• 平均质量: 297.4793
• 单一同位素质量: 297.27801276
• SMILES: C(CN1CCOCC1)(CN(CC1CN(CCC1)C)C)(C)C
• Canonical SMILES: CN(CC(CN1CCOCC1)(C)C)CC1CCCN(C1)C
• InChI: InChI=1S/C17H35N3O/c1-17(2,15-20-8-10-21-11-9-20)14-19(4)13-16-6-5-7-18(3)12-16/h16H,5-15H2,1-4H3
• InChIKey: IRLTZKCWYYDQOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,2-dimethyl-3-(morpholin-4-yl)propyl](methyl)[(1-methylpiperidin-3-yl)methyl]amine
• IUPAC传统名: [2,2-dimethyl-3-(morpholin-4-yl)propyl](methyl)[(1-methylpiperidin-3-yl)methyl]amine
• 别名: N,2,2-trimethyl-N-[(1-methyl-3-piperidinyl)methyl]-3-(4-morpholinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.8041983
• LogD (pH = 7.4): -2.0042005
• Log P: 1.550912
• 摩尔折射率: 90.8767 cm^3
• 极化性: 35.871033 Å^3
• 极化表面积: 18.95 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: 2.87
• LOG S: -2.81
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6