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

• ChemBase编号: 414279
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(C1N(Cc2cnccc2)CCNC1=O)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CC1CCOCC1)C)Cc1cccnc1
• InChI: InChI=1S/C19H28N4O3/c1-22(13-15-4-9-26-10-5-15)18(24)11-17-19(25)21-7-8-23(17)14-16-3-2-6-20-12-16/h2-3,6,12,15,17H,4-5,7-11,13-14H2,1H3,(H,21,25)
• InChIKey: HGNADKXSNYFHCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.031378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2033567
• LogD (pH = 7.4): -0.6073251
• Log P: -0.59068936
• 摩尔折射率: 98.7167 cm^3
• 极化性: 38.403748 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: 0.56
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6