2-chloro-4-({3-[(3-fluorophenyl)amino]piperidin-1-yl}methyl)-6-methoxyphenol

• ChemBase编号: 484621
• 分子式: C19H22ClFN2O2
• 平均质量: 364.8415832
• 单一同位素质量: 364.13538385
• SMILES: c1(c(cc(cc1OC)CN1CC(Nc2cc(F)ccc2)CCC1)Cl)O
• Canonical SMILES: COc1cc(CN2CCCC(C2)Nc2cccc(c2)F)cc(c1O)Cl
• InChI: InChI=1S/C19H22ClFN2O2/c1-25-18-9-13(8-17(20)19(18)24)11-23-7-3-6-16(12-23)22-15-5-2-4-14(21)10-15/h2,4-5,8-10,16,22,24H,3,6-7,11-12H2,1H3
• InChIKey: FPGKEXRRMRUDIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({3-[(3-fluorophenyl)amino]piperidin-1-yl}methyl)-6-methoxyphenol
• IUPAC传统名: 2-chloro-4-({3-[(3-fluorophenyl)amino]piperidin-1-yl}methyl)-6-methoxyphenol
• 别名: 2-chloro-4-({3-[(3-fluorophenyl)amino]-1-piperidinyl}methyl)-6-methoxyphenol

理论计算性质

Provided by Chembridge

• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 4.41
• LOG S: -4.21

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.522402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9902785
• LogD (pH = 7.4): 3.574158
• Log P: 3.7059188
• 摩尔折射率: 99.56 cm^3
• 极化性: 37.59298 Å^3
• 极化表面积: 44.73 Å^2