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

• ChemBase编号: 639731
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: N1(Cc2cc(OCCO)ccc2)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H24F2N2O2/c21-19-7-6-16(12-20(19)22)23-17-4-2-8-24(14-17)13-15-3-1-5-18(11-15)26-10-9-25/h1,3,5-7,11-12,17,23,25H,2,4,8-10,13-14H2
• InChIKey: HOPAWNUMPOGQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[3-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-[3-({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): 0.32884425
• LogD (pH = 7.4): 2.0969932
• Log P: 3.0923367
• 摩尔折射率: 99.283 cm^3
• 极化性: 37.220196 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