1-[(2,3-dimethoxyphenyl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 401191
• 分子式: C27H29FN2O3
• 平均质量: 448.5291632
• 单一同位素质量: 448.21622102
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)C1CCN(Cc2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C27H29FN2O3/c1-32-25-11-5-8-22(26(25)33-2)18-30-14-12-19(13-15-30)27(31)29-24-10-4-7-21(17-24)20-6-3-9-23(28)16-20/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,29,31)
• InChIKey: QUMAIVJCNUJBMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-(2,3-dimethoxybenzyl)-N-(3'-fluoro-3-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.884968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4140453
• LogD (pH = 7.4): 4.179895
• Log P: 4.89664
• 摩尔折射率: 129.5389 cm^3
• 极化性: 50.44086 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.75
• LOG S: -5.82
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5