N-methyl-3-(2-{[(piperidin-4-ylmethyl)carbamoyl]amino}phenyl)propanamide

• ChemBase编号: 700546
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(Nc1c(CCC(=O)NC)cccc1)NCC1CCNCC1
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)NCC1CCNCC1
• InChI: InChI=1S/C17H26N4O2/c1-18-16(22)7-6-14-4-2-3-5-15(14)21-17(23)20-12-13-8-10-19-11-9-13/h2-5,13,19H,6-12H2,1H3,(H,18,22)(H2,20,21,23)
• InChIKey: NBCBYLDOQLSZAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-{[(piperidin-4-ylmethyl)carbamoyl]amino}phenyl)propanamide
• IUPAC传统名: N-methyl-3-(2-{[(piperidin-4-ylmethyl)carbamoyl]amino}phenyl)propanamide
• 别名: N-methyl-3-[2-({[(piperidin-4-ylmethyl)amino]carbonyl}amino)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.288364
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -2.5167694
• LogD (pH = 7.4): -1.8491124
• Log P: 0.7044961
• 摩尔折射率: 92.0963 cm^3
• 极化性: 34.922806 Å^3
• 极化表面积: 82.26 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: 3
• 质子供体: 4
• Log P: 0.44
• LOG S: -1.9
• 极化表面积: 82.26 Å^2
• 可自由旋转的化学键: 6