N-(3-fluorophenyl)-4-[4-(1-hydroxypropyl)piperidin-1-yl]-4-oxobutanamide

• ChemBase编号: 762589
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C(=O)CCC(=O)Nc2cc(F)ccc2)CCC(CC1)C(O)CC
• Canonical SMILES: CCC(C1CCN(CC1)C(=O)CCC(=O)Nc1cccc(c1)F)O
• InChI: InChI=1S/C18H25FN2O3/c1-2-16(22)13-8-10-21(11-9-13)18(24)7-6-17(23)20-15-5-3-4-14(19)12-15/h3-5,12-13,16,22H,2,6-11H2,1H3,(H,20,23)
• InChIKey: JTBSVNNPQBNFKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-4-[4-(1-hydroxypropyl)piperidin-1-yl]-4-oxobutanamide
• IUPAC传统名: N-(3-fluorophenyl)-4-[4-(1-hydroxypropyl)piperidin-1-yl]-4-oxobutanamide
• 别名: N-(3-fluorophenyl)-4-[4-(1-hydroxypropyl)-1-piperidinyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 13.607723
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5366881
• LogD (pH = 7.4): 1.5366879
• Log P: 1.5366881
• 摩尔折射率: 91.1314 cm^3
• 极化性: 34.42476 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.82
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5