N-(2-methoxyethyl)-4-{[(piperidin-4-ylmethyl)carbamoyl]amino}benzamide

• ChemBase编号: 817120
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C(=O)(Nc1ccc(C(=O)NCCOC)cc1)NCC1CCNCC1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)NC(=O)NCC1CCNCC1
• InChI: InChI=1S/C17H26N4O3/c1-24-11-10-19-16(22)14-2-4-15(5-3-14)21-17(23)20-12-13-6-8-18-9-7-13/h2-5,13,18H,6-12H2,1H3,(H,19,22)(H2,20,21,23)
• InChIKey: JTTQWWWSJUYVNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-{[(piperidin-4-ylmethyl)carbamoyl]amino}benzamide
• IUPAC传统名: N-(2-methoxyethyl)-4-{[(piperidin-4-ylmethyl)carbamoyl]amino}benzamide
• 别名: N-(2-methoxyethyl)-4-({[(piperidin-4-ylmethyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 12.980845
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.9884787
• LogD (pH = 7.4): -2.3208148
• Log P: 0.2327865
• 摩尔折射率: 94.4874 cm^3
• 极化性: 35.416767 Å^3
• 极化表面积: 91.49 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: 4
• 质子供体: 4
• Log P: 0.67
• LOG S: -2.21
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 7