2-[3-({4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 597386
• 分子式: C25H25F4N3O2
• 平均质量: 475.4785128
• 单一同位素质量: 475.18828994
• SMILES: n1c(C(F)(F)F)ncc(c1C1CCN(Cc2cc(OCCO)ccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)c1nc(ncc1c1cccc(c1)F)C(F)(F)F
• InChI: InChI=1S/C25H25F4N3O2/c26-20-5-2-4-19(14-20)22-15-30-24(25(27,28)29)31-23(22)18-7-9-32(10-8-18)16-17-3-1-6-21(13-17)34-12-11-33/h1-6,13-15,18,33H,7-12,16H2
• InChIKey: UVKMVLIBNWZUKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[3-({4-[5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-[3-({4-[5-(3-fluorophenyl)-2-(trifluoromethyl)-4-pyrimidinyl]-1-piperidinyl}methyl)phenoxy]ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9013827
• LogD (pH = 7.4): 3.6682124
• Log P: 4.8860817
• 摩尔折射率: 121.3954 cm^3
• 极化性: 46.483974 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -6.14
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7