N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 795598
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(C(=O)CCC(C(=O)NCc2n(ccn2)C)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCc1nccn1C
• InChI: InChI=1S/C18H27N5O3/c1-21-11-7-19-15(21)12-20-18(26)14-5-6-17(25)23(13-14)10-3-9-22-8-2-4-16(22)24/h7,11,14H,2-6,8-10,12-13H2,1H3,(H,20,26)
• InChIKey: ADNIAEKDTRSUFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.298376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2326274
• LogD (pH = 7.4): -1.6985418
• Log P: -1.680632
• 摩尔折射率: 96.4025 cm^3
• 极化性: 36.915997 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: -1.73
• LOG S: -1.67
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 7