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

• ChemBase编号: 423001
• 分子式: C22H25F2N3O2
• 平均质量: 401.4496064
• 单一同位素质量: 401.1914835
• SMILES: N1(C(=O)c2cnc(cc2)C)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C22H25F2N3O2/c1-15-4-7-18(13-25-15)22(29)27-10-2-3-16(14-27)6-9-21(28)26-12-17-5-8-19(23)20(24)11-17/h4-5,7-8,11,13,16H,2-3,6,9-10,12,14H2,1H3,(H,26,28)
• InChIKey: CVZDXWMAYAYVEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.005874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.367072
• LogD (pH = 7.4): 2.3954065
• Log P: 2.395781
• 摩尔折射率: 106.6097 cm^3
• 极化性: 40.052444 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: -5.72
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6