N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 702181
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: n1c(n[nH]c1C)CNC(=O)C1CN(C(=O)CC1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H28N6O3/c1-13-19-15(21-20-13)11-18-17(25)14-3-4-16(24)23(12-14)6-2-5-22-7-9-26-10-8-22/h14H,2-12H2,1H3,(H,18,25)(H,19,20,21)
• InChIKey: XEJNCPYKQUYBDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.0483265
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.61957
• LogD (pH = 7.4): -1.3329387
• Log P: -1.2040638
• 摩尔折射率: 97.9449 cm^3
• 极化性: 37.051422 Å^3
• 极化表面积: 103.45 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: 2
• Log P: -2.01
• LOG S: -1.45
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 7