N-[3-(3-methoxyphenyl)phenyl]-1-(2-methoxypyridine-3-carbonyl)piperidine-2-carboxamide

• ChemBase编号: 708243
• 分子式: C26H27N3O4
• 平均质量: 445.51028
• 单一同位素质量: 445.20015636
• SMILES: C(=O)(N1C(C(=O)Nc2cc(c3cc(OC)ccc3)ccc2)CCCC1)c1c(nccc1)OC
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCCCN1C(=O)c1cccnc1OC
• InChI: InChI=1S/C26H27N3O4/c1-32-21-11-6-9-19(17-21)18-8-5-10-20(16-18)28-24(30)23-13-3-4-15-29(23)26(31)22-12-7-14-27-25(22)33-2/h5-12,14,16-17,23H,3-4,13,15H2,1-2H3,(H,28,30)
• InChIKey: LCRMFLMLMGNFPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methoxyphenyl)phenyl]-1-(2-methoxypyridine-3-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[3-(3-methoxyphenyl)phenyl]-1-(2-methoxypyridine-3-carbonyl)piperidine-2-carboxamide
• 别名: N-(3'-methoxy-3-biphenylyl)-1-[(2-methoxy-3-pyridinyl)carbonyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.208108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9544506
• LogD (pH = 7.4): 3.9545124
• Log P: 3.9545138
• 摩尔折射率: 127.3982 cm^3
• 极化性: 49.35914 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 4.54
• LOG S: -6.47
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4