[(2,2-dimethyloxan-4-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 614943
• 分子式: C23H37FN2O
• 平均质量: 376.5510832
• 单一同位素质量: 376.28899203
• SMILES: N1(CCc2cc(F)ccc2)CCC(CN(CC2CC(OCC2)(C)C)C)CC1
• Canonical SMILES: CN(CC1CCOC(C1)(C)C)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H37FN2O/c1-23(2)16-21(10-14-27-23)18-25(3)17-20-8-12-26(13-9-20)11-7-19-5-4-6-22(24)15-19/h4-6,15,20-21H,7-14,16-18H2,1-3H3
• InChIKey: YOPUQFPHVIAKLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyloxan-4-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: [(2,2-dimethyloxan-4-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: 1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6419425
• LogD (pH = 7.4): -0.6522109
• Log P: 3.952351
• 摩尔折射率: 112.1917 cm^3
• 极化性: 43.499043 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.85
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7