N-[2-(dimethylamino)ethyl]-3,5-difluoro-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide

• ChemBase编号: 667243
• 分子式: C18H21F2N3O
• 平均质量: 333.3756464
• 单一同位素质量: 333.16526875
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)CCN(C)C)ncc(cc1F)F
• Canonical SMILES: CN(CCN(C(=O)c1ncc(cc1F)F)Cc1ccccc1C)C
• InChI: InChI=1S/C18H21F2N3O/c1-13-6-4-5-7-14(13)12-23(9-8-22(2)3)18(24)17-16(20)10-15(19)11-21-17/h4-7,10-11H,8-9,12H2,1-3H3
• InChIKey: JPRAHHDBPNJKKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3,5-difluoro-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3,5-difluoro-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-3,5-difluoro-N-(2-methylbenzyl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.12751205
• LogD (pH = 7.4): 1.8829793
• Log P: 2.981359
• 摩尔折射率: 90.5066 cm^3
• 极化性: 33.70912 Å^3
• 极化表面积: 36.44 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: 2.99
• LOG S: -4.19
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6