N-[3-(4-fluorophenyl)phenyl]-1-(3-methoxypropanoyl)piperidine-3-carboxamide

• ChemBase编号: 623272
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: N1(C(=O)CCOC)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O3/c1-28-13-11-21(26)25-12-3-5-18(15-25)22(27)24-20-6-2-4-17(14-20)16-7-9-19(23)10-8-16/h2,4,6-10,14,18H,3,5,11-13,15H2,1H3,(H,24,27)
• InChIKey: UYFDEARDHXKDJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-(3-methoxypropanoyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-(3-methoxypropanoyl)piperidine-3-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-(3-methoxypropanoyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.835087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9332023
• LogD (pH = 7.4): 2.933202
• Log P: 2.9332023
• 摩尔折射率: 107.2699 cm^3
• 极化性: 41.7022 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.6
• LOG S: -4.9
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5