N-ethyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]-N-[2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 790401
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(C1N(Cc2ncccc2)CCNC1=O)C(=O)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccccn1)CCN1CCCC1
• InChI: InChI=1S/C20H31N5O2/c1-2-24(14-13-23-10-5-6-11-23)19(26)15-18-20(27)22-9-12-25(18)16-17-7-3-4-8-21-17/h3-4,7-8,18H,2,5-6,9-16H2,1H3,(H,22,27)
• InChIKey: LUVZYZGHDZJCAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: N-ethyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• 别名: N-ethyl-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.008841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3473837
• LogD (pH = 7.4): -1.467288
• Log P: -0.14975435
• 摩尔折射率: 105.2097 cm^3
• 极化性: 41.06554 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: 0.27
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 7