{1-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-ethylpiperidin-3-yl}methanol

• ChemBase编号: 793745
• 分子式: C16H23F2NO2
• 平均质量: 299.3561264
• 单一同位素质量: 299.16968542
• SMILES: c1(c(c(CN2CC(CO)(CCC2)CC)ccc1OC)F)F
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1ccc(c(c1F)F)OC
• InChI: InChI=1S/C16H23F2NO2/c1-3-16(11-20)7-4-8-19(10-16)9-12-5-6-13(21-2)15(18)14(12)17/h5-6,20H,3-4,7-11H2,1-2H3
• InChIKey: ORAYTWVAAZCMRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-ethylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-ethylpiperidin-3-yl}methanol
• 别名: [1-(2,3-difluoro-4-methoxybenzyl)-3-ethyl-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.071733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0802578
• LogD (pH = 7.4): 2.5800612
• Log P: 2.7995126
• 摩尔折射率: 78.8841 cm^3
• 极化性: 30.1929 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.54
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5