[(3-{[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 427159
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3ncc[nH]3)C)ccc2)CC1)C1CC(OCC1)(C)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cccc(c1)OC1CCN(CC1)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C25H36N4O3/c1-25(2)16-20(9-14-31-25)24(30)29-12-7-21(8-13-29)32-22-6-4-5-19(15-22)17-28(3)18-23-26-10-11-27-23/h4-6,10-11,15,20-21H,7-9,12-14,16-18H2,1-3H3,(H,26,27)
• InChIKey: ZSIUZCBIYNMJFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: [(3-{[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-[3-({1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.618473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70442885
• LogD (pH = 7.4): 1.7258865
• Log P: 1.8079988
• 摩尔折射率: 125.4883 cm^3
• 极化性: 48.843 Å^3
• 极化表面积: 70.69 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -3.71
• 极化表面积: 70.69 Å^2