N-benzyl-2-[6-hydroxy-4-(piperidin-4-yl)-1,4-diazepan-1-yl]acetamide

• ChemBase编号: 389625
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(CC(CN(CC(=O)NCc2ccccc2)CC1)O)C1CCNCC1
• Canonical SMILES: OC1CN(CCN(C1)C1CCNCC1)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C19H30N4O2/c24-18-13-22(10-11-23(14-18)17-6-8-20-9-7-17)15-19(25)21-12-16-4-2-1-3-5-16/h1-5,17-18,20,24H,6-15H2,(H,21,25)
• InChIKey: HUEXSEMIZPTABJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[6-hydroxy-4-(piperidin-4-yl)-1,4-diazepan-1-yl]acetamide
• IUPAC传统名: N-benzyl-2-[6-hydroxy-4-(piperidin-4-yl)-1,4-diazepan-1-yl]acetamide
• 别名: N-benzyl-2-(6-hydroxy-4-piperidin-4-yl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.478382
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.440205
• LogD (pH = 7.4): -3.3221748
• Log P: -0.33009782
• 摩尔折射率: 99.5732 cm^3
• 极化性: 39.2166 Å^3
• 极化表面积: 67.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.79
• LOG S: -2.4
• 极化表面积: 67.84 Å^2
• 可自由旋转的化学键: 5