2-[4-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 706042
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: N1(CC(Nc2cc(c(cc2)F)F)CCC1)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H24F2N2O2/c21-19-8-5-16(12-20(19)22)23-17-2-1-9-24(14-17)13-15-3-6-18(7-4-15)26-11-10-25/h3-8,12,17,23,25H,1-2,9-11,13-14H2
• InChIKey: VMDYAHYZRWKKMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[4-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-[4-({3-[(3,4-difluorophenyl)amino]-1-piperidinyl}methyl)phenoxy]ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31053302
• LogD (pH = 7.4): 2.076729
• Log P: 3.0923367
• 摩尔折射率: 99.283 cm^3
• 极化性: 37.220165 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: 3.85
• LOG S: -3.93
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7