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

• ChemBase编号: 331186
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3cocc3)C)ccc2)CC1)C1CC(OCC1)(C)C
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C26H36N2O4/c1-26(2)16-22(10-14-31-26)25(29)28-11-7-23(8-12-28)32-24-6-4-5-20(15-24)17-27(3)18-21-9-13-30-19-21/h4-6,9,13,15,19,22-23H,7-8,10-12,14,16-18H2,1-3H3
• InChIKey: QSLWLZUUUIZVMR-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](furan-3-ylmethyl)methylamine
• IUPAC传统名: [(3-{[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](furan-3-ylmethyl)methylamine
• 别名: 1-[3-({1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-(3-furylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7046103
• LogD (pH = 7.4): 2.4381766
• Log P: 2.993548
• 摩尔折射率: 125.7199 cm^3
• 极化性: 48.890366 Å^3
• 极化表面积: 55.15 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: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.17
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7