N-[(3,4-difluorophenyl)methyl]-3-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 453059
• 分子式: C23H29F2N3O
• 平均质量: 401.4926664
• 单一同位素质量: 401.227869
• SMILES: N1(Cc2ncc(cc2)CC)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H29F2N3O/c1-2-17-5-8-20(26-13-17)16-28-11-3-4-18(15-28)7-10-23(29)27-14-19-6-9-21(24)22(25)12-19/h5-6,8-9,12-13,18H,2-4,7,10-11,14-16H2,1H3,(H,27,29)
• InChIKey: XNAUAIVXNZKTLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.158041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7631685
• LogD (pH = 7.4): 3.4682734
• Log P: 3.947277
• 摩尔折射率: 110.8091 cm^3
• 极化性: 42.3608 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.32
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8