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

• ChemBase编号: 552605
• 分子式: C27H27FN2O2
• 平均质量: 430.5138832
• 单一同位素质量: 430.20565633
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)C1CCN(Cc2cc(C(=O)C)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccc(c1)C(=O)C)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C27H27FN2O2/c1-19(31)22-6-2-5-20(15-22)18-30-13-11-21(12-14-30)27(32)29-26-10-4-8-24(17-26)23-7-3-9-25(28)16-23/h2-10,15-17,21H,11-14,18H2,1H3,(H,29,32)
• InChIKey: ULSIXNGKDPRKTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.882078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6078622
• LogD (pH = 7.4): 4.307264
• Log P: 4.76963
• 摩尔折射率: 127.0153 cm^3
• 极化性: 49.151775 Å^3
• 极化表面积: 49.41 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: 4.53
• LOG S: -5.96
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6