N-[2-(4-fluorophenyl)ethyl]-6-(methoxymethyl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 519915
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: C(=O)(N(Cc1cnccc1)CCc1ccc(F)cc1)c1nc(COC)ccc1
• Canonical SMILES: COCc1cccc(n1)C(=O)N(Cc1cccnc1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O2/c1-28-16-20-5-2-6-21(25-20)22(27)26(15-18-4-3-12-24-14-18)13-11-17-7-9-19(23)10-8-17/h2-10,12,14H,11,13,15-16H2,1H3
• InChIKey: QEKSQFJXNYDAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-6-(methoxymethyl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-6-(methoxymethyl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-6-(methoxymethyl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9870381
• LogD (pH = 7.4): 3.0582922
• Log P: 3.0593016
• 摩尔折射率: 105.4855 cm^3
• 极化性: 40.10615 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.25
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 8