1-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-[2-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 321371
• 分子式: C19H28F2N2O
• 平均质量: 338.4352264
• 单一同位素质量: 338.21696997
• SMILES: c1(CN2C(CCN3CCCC3)CCCC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1CN1CCCCC1CCN1CCCC1)F)F
• InChI: InChI=1S/C19H28F2N2O/c1-24-18-8-7-17(20)19(21)16(18)14-23-12-3-2-6-15(23)9-13-22-10-4-5-11-22/h7-8,15H,2-6,9-14H2,1H3
• InChIKey: XPJQACOSLPTYSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6838881
• LogD (pH = 7.4): 0.9360954
• Log P: 3.4369102
• 摩尔折射率: 93.7344 cm^3
• 极化性: 35.85219 Å^3
• 极化表面积: 15.71 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: 3.6
• LOG S: -3.73
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6