N-[(3,4-difluorophenyl)methyl]-3-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 752466
• 分子式: C22H25F2N3O2
• 平均质量: 401.4496064
• 单一同位素质量: 401.1914835
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C22H25F2N3O2/c1-15-4-2-6-20(26-15)22(29)27-11-3-5-16(14-27)8-10-21(28)25-13-17-7-9-18(23)19(24)12-17/h2,4,6-7,9,12,16H,3,5,8,10-11,13-14H2,1H3,(H,25,28)
• InChIKey: MQYHZQSLZWAFRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-[1-(6-methylpyridine-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[(6-methyl-2-pyridinyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.968537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7815433
• LogD (pH = 7.4): 2.78163
• Log P: 2.7816312
• 摩尔折射率: 106.2377 cm^3
• 极化性: 40.0574 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: 2.19
• LOG S: -5.88
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6