{1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 444749
• 分子式: C25H28F3NO3
• 平均质量: 447.4899296
• 单一同位素质量: 447.20212842
• SMILES: C(c1cc(CC2(CCN(CC3=Cc4c(OC3)c(OC)ccc4)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCC(CC1)(CO)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H28F3NO3/c1-31-22-7-3-5-20-12-19(16-32-23(20)22)15-29-10-8-24(17-30,9-11-29)14-18-4-2-6-21(13-18)25(26,27)28/h2-7,12-13,30H,8-11,14-17H2,1H3
• InChIKey: KHHXSGIDJYGIDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• 别名: {1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5701128
• LogD (pH = 7.4): 3.3408422
• Log P: 4.303265
• 摩尔折射率: 119.2512 cm^3
• 极化性: 44.784813 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 4.9
• LOG S: -4.96
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5