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

• ChemBase编号: 742232
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: C1(C(=O)N(Cc2ncc[nH]2)C)CN(C(=O)CC1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)C1CCC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C18H27N5O3/c1-21(13-15-19-7-8-20-15)18(26)14-5-6-17(25)23(12-14)11-3-10-22-9-2-4-16(22)24/h7-8,14H,2-6,9-13H2,1H3,(H,19,20)
• InChIKey: PBIIMFZKBPEHAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.607371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3110192
• LogD (pH = 7.4): -1.705354
• Log P: -1.680632
• 摩尔折射率: 96.4025 cm^3
• 极化性: 36.993877 Å^3
• 极化表面积: 89.61 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: -1.67
• LOG S: -1.72
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 7