N-{[1-(3,4-difluorobenzoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide

• ChemBase编号: 819434
• 分子式: C24H22F2N2O2
• 平均质量: 408.4404864
• 单一同位素质量: 408.16493439
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)N1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C24H22F2N2O2/c25-21-11-10-18(13-22(21)26)24(30)28-12-4-5-16(15-28)14-27-23(29)20-9-3-7-17-6-1-2-8-19(17)20/h1-3,6-11,13,16H,4-5,12,14-15H2,(H,27,29)
• InChIKey: PBVOXYLZLGUDHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3,4-difluorobenzoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC传统名: N-{[1-(3,4-difluorobenzoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• 别名: N-{[1-(3,4-difluorobenzoyl)-3-piperidinyl]methyl}-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.402771
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9324749
• LogD (pH = 7.4): 3.932475
• Log P: 3.932475
• 摩尔折射率: 112.0281 cm^3
• 极化性: 42.71831 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.45
• LOG S: -5.85
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4