2-(3-fluorophenyl)-N-(4-{4-[(oxan-4-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 565897
• 分子式: C25H32FN3O2
• 平均质量: 425.5388832
• 单一同位素质量: 425.2478555
• SMILES: N1(c2ccc(NC(=O)Cc3cc(F)ccc3)cc2)CCC(NCC2CCOCC2)CC1
• Canonical SMILES: O=C(Cc1cccc(c1)F)Nc1ccc(cc1)N1CCC(CC1)NCC1CCOCC1
• InChI: InChI=1S/C25H32FN3O2/c26-21-3-1-2-20(16-21)17-25(30)28-23-4-6-24(7-5-23)29-12-8-22(9-13-29)27-18-19-10-14-31-15-11-19/h1-7,16,19,22,27H,8-15,17-18H2,(H,28,30)
• InChIKey: ZMSJSRVLXONCNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-(4-{4-[(oxan-4-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-(4-{4-[(oxan-4-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• 别名: 2-(3-fluorophenyl)-N-(4-{4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.492913
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11811146
• LogD (pH = 7.4): 0.3763682
• Log P: 3.3615868
• 摩尔折射率: 123.7378 cm^3
• 极化性: 46.607315 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 2.61
• LOG S: -5.63
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7