1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 772340
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCn1ccnc1C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C24H27N5O3/c1-18-26-12-15-28(18)14-10-23(30)29-13-5-6-19(17-29)24(31)27-21-8-2-3-9-22(21)32-20-7-4-11-25-16-20/h2-4,7-9,11-12,15-16,19H,5-6,10,13-14,17H2,1H3,(H,27,31)
• InChIKey: FRFQBFJYVMACKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(2-methylimidazol-1-yl)propanoyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.217175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4439024
• LogD (pH = 7.4): 1.2585111
• Log P: 1.502857
• 摩尔折射率: 121.3389 cm^3
• 极化性: 46.190533 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -4.86
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7