N-[(3,5-difluoro-4-methoxyphenyl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 549510
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: c1(c(cc(cc1F)CNC(=O)C(N1CCCC1)c1cnccc1)F)OC
• Canonical SMILES: COc1c(F)cc(cc1F)CNC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C19H21F2N3O2/c1-26-18-15(20)9-13(10-16(18)21)11-23-19(25)17(24-7-2-3-8-24)14-5-4-6-22-12-14/h4-6,9-10,12,17H,2-3,7-8,11H2,1H3,(H,23,25)
• InChIKey: XXAFPDOWSPGHTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-difluoro-4-methoxyphenyl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(3,5-difluoro-4-methoxyphenyl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-(3,5-difluoro-4-methoxybenzyl)-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.556396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42693555
• LogD (pH = 7.4): 1.8748814
• Log P: 2.0616465
• 摩尔折射率: 94.0422 cm^3
• 极化性: 35.807396 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.91
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6