1-{1-[2-(1-methyl-3-oxopiperazin-2-yl)acetyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 615452
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)CC2C(=O)NCCN2C)CC1
• Canonical SMILES: CN1CCNC(=O)C1CC(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H25N5O3/c1-22-11-8-20-18(26)16(22)12-17(25)23-9-6-13(7-10-23)24-15-5-3-2-4-14(15)21-19(24)27/h2-5,13,16H,6-12H2,1H3,(H,20,26)(H,21,27)
• InChIKey: ASXCUOWGDYDGIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(1-methyl-3-oxopiperazin-2-yl)acetyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{1-[2-(1-methyl-3-oxopiperazin-2-yl)acetyl]piperidin-4-yl}-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[(1-methyl-3-oxo-2-piperazinyl)acetyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.872219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4891218
• LogD (pH = 7.4): -0.5386269
• Log P: -0.49223146
• 摩尔折射率: 101.5412 cm^3
• 极化性: 38.383934 Å^3
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.54
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 3