1-[3-(morpholin-4-yl)propyl]-6-oxo-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 347079
• 分子式: C22H30N6O3
• 平均质量: 426.512
• 单一同位素质量: 426.23793885
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(n3ncnc3)cccc2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C22H30N6O3/c29-21-7-6-19(15-27(21)9-3-8-26-10-12-31-13-11-26)22(30)24-14-18-4-1-2-5-20(18)28-17-23-16-25-28/h1-2,4-5,16-17,19H,3,6-15H2,(H,24,30)
• InChIKey: IIDCKMMDIZNSEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(morpholin-4-yl)propyl]-6-oxo-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(morpholin-4-yl)propyl]-6-oxo-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-[3-(4-morpholinyl)propyl]-6-oxo-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.23

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.243704
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.546332
• LogD (pH = 7.4): -0.25154403
• Log P: -0.13210335
• 摩尔折射率: 118.6678 cm^3
• 极化性: 45.49297 Å^3
• 极化表面积: 92.59 Å^2