4-[4-(2-ethoxyethyl)piperazine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 641833
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C1(C(=O)N2CCN(CC2)CCOCC)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: CCOCCN1CCN(CC1)C(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C19H28N4O3/c1-2-26-11-10-21-6-8-22(9-7-21)19(25)17-12-18(24)23(15-17)14-16-4-3-5-20-13-16/h3-5,13,17H,2,6-12,14-15H2,1H3
• InChIKey: IDCNDKJBSOEAAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-ethoxyethyl)piperazine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(2-ethoxyethyl)piperazine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[4-(2-ethoxyethyl)piperazin-1-yl]carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1212988
• LogD (pH = 7.4): -0.7842527
• Log P: -0.673119
• 摩尔折射率: 99.154 cm^3
• 极化性: 38.40369 Å^3
• 极化表面积: 65.98 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: 0
• Log P: -0.67
• LOG S: -1.27
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7