1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-(2-methoxyethyl)piperidine

• ChemBase编号: 656466
• 分子式: C16H23F2NO2
• 平均质量: 299.3561264
• 单一同位素质量: 299.16968542
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC(CCC1)CCOC
• Canonical SMILES: COCCC1CCCN(C1)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C16H23F2NO2/c1-20-9-7-12-4-3-8-19(10-12)11-13-15(21-2)6-5-14(17)16(13)18/h5-6,12H,3-4,7-11H2,1-2H3
• InChIKey: MFSIPVLTBYUXMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-(2-methoxyethyl)piperidine
• IUPAC传统名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-(2-methoxyethyl)piperidine
• 别名: 1-(2,3-difluoro-6-methoxybenzyl)-3-(2-methoxyethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.96322465
• LogD (pH = 7.4): 2.580653
• Log P: 2.9087307
• 摩尔折射率: 79.3912 cm^3
• 极化性: 30.262154 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.62
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6