N-cyclopropyl-2-[4-({[(4-hydroxy-1-methylpiperidin-4-yl)methyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 602161
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(Nc1ccc(CC(=O)NC2CC2)cc1)NCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CNC(=O)Nc1ccc(cc1)CC(=O)NC1CC1
• InChI: InChI=1S/C19H28N4O3/c1-23-10-8-19(26,9-11-23)13-20-18(25)22-16-4-2-14(3-5-16)12-17(24)21-15-6-7-15/h2-5,15,26H,6-13H2,1H3,(H,21,24)(H2,20,22,25)
• InChIKey: IFRNYPCCVUDHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-({[(4-hydroxy-1-methylpiperidin-4-yl)methyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[4-({[(4-hydroxy-1-methylpiperidin-4-yl)methyl]carbamoyl}amino)phenyl]acetamide
• 别名: N-cyclopropyl-2-{4-[({[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• LogD (pH = 7.4): -1.2644124
• Log P: -0.11839418
• 摩尔折射率: 101.3651 cm^3
• 极化性: 38.509037 Å^3
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.479521
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.0117352

Provided by Chembridge

• Log P: -0.66
• LOG S: -2.58
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 4