N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 524560
• 分子式: C22H25F2N3O2
• 平均质量: 401.4496064
• 单一同位素质量: 401.1914835
• SMILES: N1(C(=O)Cc2cnccc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C22H25F2N3O2/c23-19-7-5-18(11-20(19)24)14-26-21(28)8-6-16-4-2-10-27(15-16)22(29)12-17-3-1-9-25-13-17/h1,3,5,7,9,11,13,16H,2,4,6,8,10,12,14-15H2,(H,26,28)
• InChIKey: FUBWGHPJXXUSNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.119652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.163542
• LogD (pH = 7.4): 2.2434292
• Log P: 2.2445762
• 摩尔折射率: 106.0696 cm^3
• 极化性: 40.330647 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.86
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7