N-(2,3-difluorophenyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 662411
• 分子式: C18H26F2N4O
• 平均质量: 352.4220464
• 单一同位素质量: 352.20746791
• SMILES: C(=O)(N1CCN(CC2CN(CCC2)C)CC1)Nc1c(c(F)ccc1)F
• Canonical SMILES: CN1CCCC(C1)CN1CCN(CC1)C(=O)Nc1cccc(c1F)F
• InChI: InChI=1S/C18H26F2N4O/c1-22-7-3-4-14(12-22)13-23-8-10-24(11-9-23)18(25)21-16-6-2-5-15(19)17(16)20/h2,5-6,14H,3-4,7-13H2,1H3,(H,21,25)
• InChIKey: SKWOHIVAOJAGBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-difluorophenyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(2,3-difluorophenyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide
• 别名: N-(2,3-difluorophenyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.21155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2739275
• LogD (pH = 7.4): -0.100291245
• Log P: 1.8505849
• 摩尔折射率: 96.0443 cm^3
• 极化性: 35.716434 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.38
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3