3,4-difluoro-N-{[4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-4-yl]methyl}benzamide

• ChemBase编号: 503764
• 分子式: C20H29F2N3O2
• 平均质量: 381.4599664
• 单一同位素质量: 381.22278362
• SMILES: N1(C2CCN(CC2)C)CCC(CNC(=O)c2cc(c(cc2)F)F)(O)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(CC1)(O)CNC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H29F2N3O2/c1-24-10-5-16(6-11-24)25-9-2-7-20(27,8-12-25)14-23-19(26)15-3-4-17(21)18(22)13-15/h3-4,13,16,27H,2,5-12,14H2,1H3,(H,23,26)
• InChIKey: ALXPYLCNGKRXHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-difluoro-N-{[4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-4-yl]methyl}benzamide
• IUPAC传统名: 3,4-difluoro-N-{[4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-4-yl]methyl}benzamide
• 别名: 3,4-difluoro-N-{[4-hydroxy-1-(1-methyl-4-piperidinyl)-4-azepanyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.929798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9773364
• LogD (pH = 7.4): -1.7485633
• Log P: 1.1376077
• 摩尔折射率: 102.1946 cm^3
• 极化性: 38.684956 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.89
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4