[5-({3-[(4-fluorophenyl)amino]piperidin-1-yl}methyl)-2-(propan-2-yloxy)phenyl]methanol

• ChemBase编号: 442310
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: N1(Cc2cc(c(OC(C)C)cc2)CO)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN2O2/c1-16(2)27-22-10-5-17(12-18(22)15-26)13-25-11-3-4-21(14-25)24-20-8-6-19(23)7-9-20/h5-10,12,16,21,24,26H,3-4,11,13-15H2,1-2H3
• InChIKey: WXJMOTGKHSOCOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({3-[(4-fluorophenyl)amino]piperidin-1-yl}methyl)-2-(propan-2-yloxy)phenyl]methanol
• IUPAC传统名: [5-({3-[(4-fluorophenyl)amino]piperidin-1-yl}methyl)-2-isopropoxyphenyl]methanol
• 别名: [5-({3-[(4-fluorophenyl)amino]-1-piperidinyl}methyl)-2-isopropoxyphenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.671673
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.89380264
• LogD (pH = 7.4): 2.6631136
• Log P: 3.64577
• 摩尔折射率: 108.7576 cm^3
• 极化性: 41.21108 Å^3
• 极化表面积: 44.73 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: 2
• Log P: 4.34
• LOG S: -4.59
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 6