N-[4-(3-methylphenyl)phenyl]-1-[3-(pyridin-4-yl)propanoyl]piperidine-4-carboxamide

• ChemBase编号: 644791
• 分子式: C27H29N3O2
• 平均质量: 427.53806
• 单一同位素质量: 427.22597718
• SMILES: N1(C(=O)CCc2ccncc2)CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)NC(=O)C1CCN(CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C27H29N3O2/c1-20-3-2-4-24(19-20)22-6-8-25(9-7-22)29-27(32)23-13-17-30(18-14-23)26(31)10-5-21-11-15-28-16-12-21/h2-4,6-9,11-12,15-16,19,23H,5,10,13-14,17-18H2,1H3,(H,29,32)
• InChIKey: SHUFBAMPNIPBQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-[3-(pyridin-4-yl)propanoyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylphenyl)phenyl]-1-[3-(pyridin-4-yl)propanoyl]piperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-[3-(4-pyridinyl)propanoyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0297933
• LogD (pH = 7.4): 4.144618
• Log P: 4.146359
• 摩尔折射率: 128.2619 cm^3
• 极化性: 50.019375 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -6.46
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6