4-({3-[(4-fluorophenyl)amino]piperidin-1-yl}methyl)-2-methoxyphenol

• ChemBase编号: 863489
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: N1(Cc2cc(c(cc2)O)OC)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: COc1cc(ccc1O)CN1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN2O2/c1-24-19-11-14(4-9-18(19)23)12-22-10-2-3-17(13-22)21-16-7-5-15(20)6-8-16/h4-9,11,17,21,23H,2-3,10,12-13H2,1H3
• InChIKey: CBMZNXOJNCRXJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.938206
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.69300723
• LogD (pH = 7.4): 2.4658554
• Log P: 3.2227554
• 摩尔折射率: 94.7552 cm^3
• 极化性: 35.68172 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.81
• LOG S: -3.59
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4