N-methyl-N-[2-(oxan-4-yl)ethyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 768794
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(C1N(Cc2ncccc2)CCNC1=O)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCC1CCOCC1)C)Cc1ccccn1
• InChI: InChI=1S/C20H30N4O3/c1-23(10-5-16-6-12-27-13-7-16)19(25)14-18-20(26)22-9-11-24(18)15-17-4-2-3-8-21-17/h2-4,8,16,18H,5-7,9-15H2,1H3,(H,22,26)
• InChIKey: MBIVLNOWGWOLBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(oxan-4-yl)ethyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-N-[2-(oxan-4-yl)ethyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-methyl-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.997908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3398966
• LogD (pH = 7.4): -0.14573486
• Log P: -0.1426025
• 摩尔折射率: 102.8725 cm^3
• 极化性: 40.241894 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 0.57
• LOG S: -0.78
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7