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

• ChemBase编号: 317723
• 分子式: C28H30N2O3
• 平均质量: 442.5494
• 单一同位素质量: 442.22564283
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2cc(C(=O)C)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C28H30N2O3/c1-20(31)23-8-5-7-21(17-23)19-30-15-13-22(14-16-30)28(32)29-27-12-4-3-11-26(27)24-9-6-10-25(18-24)33-2/h3-12,17-18,22H,13-16,19H2,1-2H3,(H,29,32)
• InChIKey: MSPQKFCHQISMMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.355677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3141215
• LogD (pH = 7.4): 4.011457
• Log P: 4.469257
• 摩尔折射率: 133.2621 cm^3
• 极化性: 52.053326 Å^3
• 极化表面积: 58.64 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: 3.25
• LOG S: -5.07
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6