1-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 739015
• 分子式: C23H23FN2O3
• 平均质量: 394.4387232
• 单一同位素质量: 394.16927083
• SMILES: C1(C(=O)N2CC(C(=O)c3cc(c(cc3)c3ccccc3)F)CCC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C23H23FN2O3/c24-19-13-16(8-9-18(19)15-5-2-1-3-6-15)20(27)17-7-4-12-26(14-17)22(29)23(10-11-23)21(25)28/h1-3,5-6,8-9,13,17H,4,7,10-12,14H2,(H2,25,28)
• InChIKey: KPNKGVINAPWJOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-({3-[(2-fluorobiphenyl-4-yl)carbonyl]piperidin-1-yl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.203775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9108088
• LogD (pH = 7.4): 2.9108088
• Log P: 2.9108088
• 摩尔折射率: 107.0965 cm^3
• 极化性: 42.197067 Å^3
• 极化表面积: 80.47 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: 1
• Log P: 2.59
• LOG S: -4.29
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 5