N-[(4-fluorophenyl)methyl]-4-methyl-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 498316
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: C(=O)(c1c(ccnc1)C)N(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1cnccc1C)CC1CCCO1
• InChI: InChI=1S/C19H21FN2O2/c1-14-8-9-21-11-18(14)19(23)22(13-17-3-2-10-24-17)12-15-4-6-16(20)7-5-15/h4-9,11,17H,2-3,10,12-13H2,1H3
• InChIKey: BUAZGIGOCRQOKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-4-methyl-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-4-methyl-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-(4-fluorobenzyl)-4-methyl-N-(tetrahydrofuran-2-ylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8065019
• LogD (pH = 7.4): 2.8521295
• Log P: 2.8527513
• 摩尔折射率: 90.8978 cm^3
• 极化性: 34.29856 Å^3
• 极化表面积: 42.43 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: 3.07
• LOG S: -4.21
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5