1-(6-{4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl}pyridin-3-yl)ethan-1-one

• ChemBase编号: 733721
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: c1(c(cc(cc1F)OC)F)CN1CCN(c2ncc(C(=O)C)cc2)CC1
• Canonical SMILES: COc1cc(F)c(c(c1)F)CN1CCN(CC1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C19H21F2N3O2/c1-13(25)14-3-4-19(22-11-14)24-7-5-23(6-8-24)12-16-17(20)9-15(26-2)10-18(16)21/h3-4,9-11H,5-8,12H2,1-2H3
• InChIKey: PTHYWOSWVLKACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl}pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(6-{4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl}pyridin-3-yl)ethanone
• 别名: 1-{6-[4-(2,6-difluoro-4-methoxybenzyl)piperazin-1-yl]pyridin-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 16.073154
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.561457
• LogD (pH = 7.4): 2.7127826
• Log P: 2.7150476
• 摩尔折射率: 96.6047 cm^3
• 极化性: 35.79595 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.05
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5