N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 517889
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(C1N(Cc2ncccc2)CCNC1=O)C(=O)N(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(C(=O)CC1C(=O)NCCN1Cc1ccccn1)C
• InChI: InChI=1S/C18H26N4O3/c1-21(12-18(13-23)5-6-18)16(24)10-15-17(25)20-8-9-22(15)11-14-4-2-3-7-19-14/h2-4,7,15,23H,5-6,8-13H2,1H3,(H,20,25)
• InChIKey: DZWHEWXYPUKVTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.953827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2504915
• LogD (pH = 7.4): -1.0563297
• Log P: -1.0531973
• 摩尔折射率: 93.0158 cm^3
• 极化性: 36.49718 Å^3
• 极化表面积: 85.77 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: 2
• Log P: -2.52
• LOG S: 0.42
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 7