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

• ChemBase编号: 756547
• 分子式: C20H23ClF2N2O2
• 平均质量: 396.8586264
• 单一同位素质量: 396.14161211
• SMILES: c1(oc(cc1)CN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1)Cl
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1ccc(o1)Cl
• InChI: InChI=1S/C20H23ClF2N2O2/c21-19-7-5-16(27-19)13-25-9-1-2-14(12-25)4-8-20(26)24-11-15-3-6-17(22)18(23)10-15/h3,5-7,10,14H,1-2,4,8-9,11-13H2,(H,24,26)
• InChIKey: ATVJEHDOJMSLTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.645564
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3177425
• LogD (pH = 7.4): 3.024758
• Log P: 3.5047896
• 摩尔折射率: 101.0428 cm^3
• 极化性: 38.56624 Å^3
• 极化表面积: 45.48 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: 3.32
• LOG S: -4.93
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 7