N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 466214
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: n1c(n[nH]c1C)CNC(=O)C1CN(C(=O)CC1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H26N6O3/c1-12-19-14(21-20-12)10-18-17(26)13-5-6-16(25)23(11-13)9-3-8-22-7-2-4-15(22)24/h13H,2-11H2,1H3,(H,18,26)(H,19,20,21)
• InChIKey: FWBLOEMPEYMZKJ-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]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.045206
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4178028
• LogD (pH = 7.4): -1.4267938
• Log P: -1.417345
• 摩尔折射率: 96.0369 cm^3
• 极化性: 36.07025 Å^3
• 极化表面积: 111.29 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: 5
• 质子供体: 2
• Log P: -2.08
• LOG S: -1.38
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 7