4-chloro-2-propanamido-N-[(1-propylpiperidin-4-yl)methyl]benzamide

• ChemBase编号: 630223
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: c1(c(NC(=O)CC)cc(cc1)Cl)C(=O)NCC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)CNC(=O)c1ccc(cc1NC(=O)CC)Cl
• InChI: InChI=1S/C19H28ClN3O2/c1-3-9-23-10-7-14(8-11-23)13-21-19(25)16-6-5-15(20)12-17(16)22-18(24)4-2/h5-6,12,14H,3-4,7-11,13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: XMSGWZCOCCFTQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-propanamido-N-[(1-propylpiperidin-4-yl)methyl]benzamide
• IUPAC传统名: 4-chloro-2-propanamido-N-[(1-propylpiperidin-4-yl)methyl]benzamide
• 别名: 4-chloro-2-(propionylamino)-N-[(1-propylpiperidin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.4667
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.18879952
• LogD (pH = 7.4): 1.3549763
• Log P: 3.6065903
• 摩尔折射率: 103.8695 cm^3
• 极化性: 39.13291 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.6
• LOG S: -4.94
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7