N-[(4-fluorophenyl)methyl]-5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 628589
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: N1(C(=O)c2cnc(N(Cc3ccc(F)cc3)C)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H26FN3O2/c1-24(13-16-5-8-19(22)9-6-16)20-10-7-18(12-23-20)21(26)25-11-3-4-17(14-25)15-27-2/h5-10,12,17H,3-4,11,13-15H2,1-2H3
• InChIKey: BHKMIOLULUKJKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-methylpyridin-2-amine
• 别名: N-(4-fluorobenzyl)-5-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0015416
• LogD (pH = 7.4): 3.0853963
• Log P: 3.0865858
• 摩尔折射率: 105.5387 cm^3
• 极化性: 39.197006 Å^3
• 极化表面积: 45.67 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: 2.43
• LOG S: -4.07
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5