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

• ChemBase编号: 615133
• 分子式: C23H37ClN2O
• 平均质量: 393.00568
• 单一同位素质量: 392.25944149
• SMILES: N1(CCc2ccc(Cl)cc2)CCC(CN(CC2CC(OCC2)(C)C)C)CC1
• Canonical SMILES: CN(CC1CCOC(C1)(C)C)CC1CCN(CC1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C23H37ClN2O/c1-23(2)16-21(11-15-27-23)18-25(3)17-20-9-13-26(14-10-20)12-8-19-4-6-22(24)7-5-19/h4-7,20-21H,8-18H2,1-3H3
• InChIKey: VBEHETDPZCLQQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4021807
• LogD (pH = 7.4): -0.64407927
• Log P: 4.413694
• 摩尔折射率: 116.7801 cm^3
• 极化性: 45.71509 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: 4.62
• LOG S: -4.25
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7