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

• ChemBase编号: 429655
• 分子式: C28H32N2O3
• 平均质量: 444.56528
• 单一同位素质量: 444.24129289
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2cc(c(cc2)OC)C)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C28H32N2O3/c1-20-17-21(11-12-27(20)33-3)19-30-15-13-22(14-16-30)28(31)29-26-10-5-4-9-25(26)23-7-6-8-24(18-23)32-2/h4-12,17-18,22H,13-16,19H2,1-3H3,(H,29,31)
• InChIKey: TXIJKOXMBIYIJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.356542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3005772
• LogD (pH = 7.4): 4.0277004
• Log P: 5.2673593
• 摩尔折射率: 134.3637 cm^3
• 极化性: 52.606113 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.47
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5