(3-{2-[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 520455
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)C2CC(OCC2)(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C21H36N4O2/c1-21(2)16-18(8-15-27-21)20(26)25-12-6-17(7-13-25)19-22-9-14-24(19)11-5-10-23(3)4/h9,14,17-18H,5-8,10-13,15-16H2,1-4H3
• InChIKey: XJNLJFWMWKHNCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: 3-(2-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9851842
• LogD (pH = 7.4): -1.1597908
• Log P: 1.1117985
• 摩尔折射率: 109.0399 cm^3
• 极化性: 42.178516 Å^3
• 极化表面积: 50.6 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: 1.44
• LOG S: -3.17
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6