N-(4-{4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl}phenyl)-2-fluorobenzamide

• ChemBase编号: 380003
• 分子式: C25H32FN3O2
• 平均质量: 425.5388832
• 单一同位素质量: 425.2478555
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(NC3CC(OCC3)(C)C)CC2)cc1
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)N1CCC(CC1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C25H32FN3O2/c1-25(2)17-20(13-16-31-25)27-19-11-14-29(15-12-19)21-9-7-18(8-10-21)28-24(30)22-5-3-4-6-23(22)26/h3-10,19-20,27H,11-17H2,1-2H3,(H,28,30)
• InChIKey: FHWSXWDODIINNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl}phenyl)-2-fluorobenzamide
• IUPAC传统名: N-(4-{4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl}phenyl)-2-fluorobenzamide
• 别名: N-(4-{4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)amino]-1-piperidinyl}phenyl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.16506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37775952
• LogD (pH = 7.4): 0.7480604
• Log P: 3.6179724
• 摩尔折射率: 123.9254 cm^3
• 极化性: 46.586075 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -5.7
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5