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

• ChemBase编号: 474351
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: C(=O)(C1CN(Cc2ccncc2)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C25H27N3O2/c1-30-24-6-2-4-21(16-24)20-7-9-23(10-8-20)27-25(29)22-5-3-15-28(18-22)17-19-11-13-26-14-12-19/h2,4,6-14,16,22H,3,5,15,17-18H2,1H3,(H,27,29)
• InChIKey: JJQCOYLDZUBKNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.922807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9246433
• LogD (pH = 7.4): 2.6666005
• Log P: 3.8498442
• 摩尔折射率: 120.5484 cm^3
• 极化性: 47.41865 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.59
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5