1-[(2,3-difluoro-4-methoxyphenyl)methyl]-4-(piperidin-1-ylmethyl)piperidine

• ChemBase编号: 615698
• 分子式: C19H28F2N2O
• 平均质量: 338.4352264
• 单一同位素质量: 338.21696997
• SMILES: c1(c(c(CN2CCC(CN3CCCCC3)CC2)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CN1CCC(CC1)CN1CCCCC1
• InChI: InChI=1S/C19H28F2N2O/c1-24-17-6-5-16(18(20)19(17)21)14-23-11-7-15(8-12-23)13-22-9-3-2-4-10-22/h5-6,15H,2-4,7-14H2,1H3
• InChIKey: KCQZVNPMWMNWLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-4-methoxyphenyl)methyl]-4-(piperidin-1-ylmethyl)piperidine
• IUPAC传统名: 1-[(2,3-difluoro-4-methoxyphenyl)methyl]-4-(piperidin-1-ylmethyl)piperidine
• 别名: 1-(2,3-difluoro-4-methoxybenzyl)-4-(1-piperidinylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5289155
• LogD (pH = 7.4): 0.42067122
• Log P: 3.3801482
• 摩尔折射率: 93.9078 cm^3
• 极化性: 35.852486 Å^3
• 极化表面积: 15.71 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: 0
• Log P: 3.55
• LOG S: -3.69
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5