1-[(2-fluoro-4-methoxyphenyl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 432852
• 分子式: C27H29FN2O3
• 平均质量: 448.5291632
• 单一同位素质量: 448.21622102
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2c(cc(cc2)OC)F)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)C(=O)Nc1ccccc1c1cccc(c1)OC
• InChI: InChI=1S/C27H29FN2O3/c1-32-22-7-5-6-20(16-22)24-8-3-4-9-26(24)29-27(31)19-12-14-30(15-13-19)18-21-10-11-23(33-2)17-25(21)28/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,29,31)
• InChIKey: JSZRWVQAFQQVND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-(2-fluoro-4-methoxybenzyl)-N-(3'-methoxy-2-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.356534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.759023
• LogD (pH = 7.4): 4.4507666
• Log P: 4.89664
• 摩尔折射率: 129.5389 cm^3
• 极化性: 50.440205 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: 4.02
• LOG S: -4.99
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5