N-[(2-fluorophenyl)methyl]-3-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 632867
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: N1(C(=O)c2cnc(cc2)C)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C22H26FN3O2/c1-16-8-10-19(14-24-16)22(28)26-12-4-5-17(15-26)9-11-21(27)25-13-18-6-2-3-7-20(18)23/h2-3,6-8,10,14,17H,4-5,9,11-13,15H2,1H3,(H,25,27)
• InChIKey: WAUHDEBNUDMDFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2-fluorobenzyl)-3-{1-[(6-methyl-3-pyridinyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.653783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2243702
• LogD (pH = 7.4): 2.2527046
• Log P: 2.253079
• 摩尔折射率: 106.3933 cm^3
• 极化性: 40.34148 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.12
• LOG S: -5.26
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6