N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2,6-dimethoxy-N-methylpyridine-3-carboxamide

• ChemBase编号: 759038
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: c1(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H26FN3O3/c1-24(21(26)17-10-11-19(27-2)23-20(17)28-3)16-8-6-12-25(14-16)13-15-7-4-5-9-18(15)22/h4-5,7,9-11,16H,6,8,12-14H2,1-3H3
• InChIKey: LJZDQFRYRMRMKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2,6-dimethoxy-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2,6-dimethoxy-N-methylpyridine-3-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-2,6-dimethoxy-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6099488
• LogD (pH = 7.4): 3.0791523
• Log P: 3.2785225
• 摩尔折射率: 106.3856 cm^3
• 极化性: 40.269394 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.38
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4