N-(1-acetylpiperidin-4-yl)-4-(piperidin-3-yl)benzamide

• ChemBase编号: 681651
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)C)CCC(NC(=O)c2ccc(cc2)C2CNCCC2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)NC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C19H27N3O2/c1-14(23)22-11-8-18(9-12-22)21-19(24)16-6-4-15(5-7-16)17-3-2-10-20-13-17/h4-7,17-18,20H,2-3,8-13H2,1H3,(H,21,24)
• InChIKey: QECIOMSBTMZXMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-acetylpiperidin-4-yl)-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-(1-acetylpiperidin-4-yl)-4-(piperidin-3-yl)benzamide
• 别名: N-(1-acetylpiperidin-4-yl)-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.225762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.734096
• LogD (pH = 7.4): -2.022673
• Log P: 0.48428127
• 摩尔折射率: 95.0994 cm^3
• 极化性: 36.45593 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.62
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3