N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylcyclobutanamine

• ChemBase编号: 569149
• 分子式: C19H29FN2
• 平均质量: 304.4453632
• 单一同位素质量: 304.23147716
• SMILES: N1(CCc2ccc(F)cc2)CCC(CN(C2CCC2)C)CC1
• Canonical SMILES: CN(C1CCC1)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H29FN2/c1-21(19-3-2-4-19)15-17-10-13-22(14-11-17)12-9-16-5-7-18(20)8-6-16/h5-8,17,19H,2-4,9-15H2,1H3
• InChIKey: AALORYSEVYPOEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylcyclobutanamine
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylcyclobutanamine
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylcyclobutanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.0317588
• LogD (pH = 7.4): -1.0019667
• Log P: 3.7435458
• 摩尔折射率: 91.6534 cm^3
• 极化性: 35.443798 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.68
• LOG S: -2.88
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6