2-[(dimethylamino)methyl]-4-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 649984
• 分子式: C23H31FN2O
• 平均质量: 370.5034432
• 单一同位素质量: 370.24204184
• SMILES: c1(c(ccc(c1)CN1CC(CCc2ccc(F)cc2)CCC1)O)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1O)CN1CCCC(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C23H31FN2O/c1-25(2)17-21-14-20(9-12-23(21)27)16-26-13-3-4-19(15-26)6-5-18-7-10-22(24)11-8-18/h7-12,14,19,27H,3-6,13,15-17H2,1-2H3
• InChIKey: CCCNGGILGXDTGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-4-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-[(dimethylamino)methyl]-4-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)phenol
• 别名: 2-[(dimethylamino)methyl]-4-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.022075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.23932
• LogD (pH = 7.4): 1.9345541
• Log P: 3.776222
• 摩尔折射率: 111.2513 cm^3
• 极化性: 42.682926 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 4.3
• LOG S: -3.99
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7