N-[2-(pyridin-3-yloxy)phenyl]-1-[3-(pyridin-4-yl)propanoyl]piperidine-3-carboxamide

• ChemBase编号: 520251
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: N1(C(=O)CCc2ccncc2)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1ccncc1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C25H26N4O3/c30-24(10-9-19-11-14-26-15-12-19)29-16-4-5-20(18-29)25(31)28-22-7-1-2-8-23(22)32-21-6-3-13-27-17-21/h1-3,6-8,11-15,17,20H,4-5,9-10,16,18H2,(H,28,31)
• InChIKey: XUBYHXNBKKTDFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yloxy)phenyl]-1-[3-(pyridin-4-yl)propanoyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(pyridin-3-yloxy)phenyl]-1-[3-(pyridin-4-yl)propanoyl]piperidine-3-carboxamide
• 别名: N-[2-(3-pyridinyloxy)phenyl]-1-[3-(4-pyridinyl)propanoyl]-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -4.78
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.2611845
• LogD (pH = 7.4): 2.4218621
• Log P: 2.4242346
• 摩尔折射率: 122.0144 cm^3
• 极化性: 46.703556 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.217169
• 质子受体: 4