N-[2-(3-methoxyphenyl)phenyl]-1-(naphthalen-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 553612
• 分子式: C30H30N2O2
• 平均质量: 450.5714
• 单一同位素质量: 450.23072821
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C30H30N2O2/c1-34-27-10-6-9-26(20-27)28-11-4-5-12-29(28)31-30(33)24-15-17-32(18-16-24)21-22-13-14-23-7-2-3-8-25(23)19-22/h2-14,19-20,24H,15-18,21H2,1H3,(H,31,33)
• InChIKey: BRUSAYAWTRPTEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.356554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.68725
• LogD (pH = 7.4): 4.2682643
• Log P: 5.901086
• 摩尔折射率: 139.3095 cm^3
• 极化性: 55.956306 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: 4.99
• LOG S: -6.13
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5