N,N-dimethyl-4-[5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide

• ChemBase编号: 650839
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: C1(C(=O)N2CCN(C(=O)N(C)C)CC2)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)N1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C18H25N5O3/c1-20(2)18(26)22-9-7-21(8-10-22)17(25)15-11-16(24)23(13-15)12-14-3-5-19-6-4-14/h3-6,15H,7-13H2,1-2H3
• InChIKey: BSSUAQHTRDMHIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide
• 别名: N,N-dimethyl-4-{[5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}-1-piperazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7518544
• LogD (pH = 7.4): -1.6438701
• Log P: -1.6422505
• 摩尔折射率: 96.1032 cm^3
• 极化性: 36.72632 Å^3
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.08
• LOG S: -0.91
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 3