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

• ChemBase编号: 680388
• 分子式: C27H30N2O2
• 平均质量: 414.5393
• 单一同位素质量: 414.23072821
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C27H30N2O2/c1-20-7-5-8-21(17-20)19-29-15-13-22(14-16-29)27(30)28-26-12-4-3-11-25(26)23-9-6-10-24(18-23)31-2/h3-12,17-18,22H,13-16,19H2,1-2H3,(H,28,30)
• InChIKey: SEAHKCRBQGQRFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.356553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2260501
• LogD (pH = 7.4): 3.8212543
• Log P: 5.4250307
• 摩尔折射率: 127.9005 cm^3
• 极化性: 50.124382 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.47
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5