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

• ChemBase编号: 779471
• 分子式: C26H34FN3O2
• 平均质量: 439.5654632
• 单一同位素质量: 439.26350556
• SMILES: N1(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CCC(NC2CCOCC2)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NC1CCOCC1)NCCc1cccc(c1)F
• InChI: InChI=1S/C26H34FN3O2/c27-22-3-1-2-20(18-22)8-13-28-26(31)19-21-4-6-25(7-5-21)30-14-9-23(10-15-30)29-24-11-16-32-17-12-24/h1-7,18,23-24,29H,8-17,19H2,(H,28,31)
• InChIKey: MZFXPSADQMRHHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.192442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3472379
• LogD (pH = 7.4): 0.06075983
• Log P: 2.8965518
• 摩尔折射率: 126.729 cm^3
• 极化性: 48.45975 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -5.45
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8