3-({2-[(methylcarbamoyl)methyl]-3-oxopiperazin-1-yl}methyl)-N-(pyridin-2-yl)benzamide

• ChemBase编号: 509732
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1cc(C(=O)Nc2ncccc2)ccc1
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(=O)Nc1ccccn1
• InChI: InChI=1S/C20H23N5O3/c1-21-18(26)12-16-20(28)23-9-10-25(16)13-14-5-4-6-15(11-14)19(27)24-17-7-2-3-8-22-17/h2-8,11,16H,9-10,12-13H2,1H3,(H,21,26)(H,23,28)(H,22,24,27)
• InChIKey: DHZTYRZQCMPUOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[(methylcarbamoyl)methyl]-3-oxopiperazin-1-yl}methyl)-N-(pyridin-2-yl)benzamide
• IUPAC传统名: 3-({2-[(methylcarbamoyl)methyl]-3-oxopiperazin-1-yl}methyl)-N-(pyridin-2-yl)benzamide
• 别名: 3-({2-[2-(methylamino)-2-oxoethyl]-3-oxopiperazin-1-yl}methyl)-N-pyridin-2-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.788256
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.017162366
• LogD (pH = 7.4): 0.44094062
• Log P: 0.4501901
• 摩尔折射率: 106.3735 cm^3
• 极化性: 40.001698 Å^3
• 极化表面积: 103.43 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: 3
• Log P: 0.74
• LOG S: -2.61
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 6