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

• ChemBase编号: 397027
• 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(Cc2c(C)cccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H30N2O2/c1-20-8-3-4-9-23(20)19-29-16-14-21(15-17-29)27(30)28-26-13-6-5-12-25(26)22-10-7-11-24(18-22)31-2/h3-13,18,21H,14-17,19H2,1-2H3,(H,28,30)
• InChIKey: XNVJHQALLLZUHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.356563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1501
• LogD (pH = 7.4): 3.659748
• Log P: 5.4250307
• 摩尔折射率: 127.9005 cm^3
• 极化性: 50.124615 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: 4.26
• LOG S: -5.17
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5