3-methyl-N-{3-[3-(1-methylpiperidin-3-yl)propanamido]phenyl}benzamide

• ChemBase编号: 700478
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(Nc1cc(NC(=O)CCC2CN(CCC2)C)ccc1)c1cc(ccc1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)Nc1cccc(c1)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C23H29N3O2/c1-17-6-3-8-19(14-17)23(28)25-21-10-4-9-20(15-21)24-22(27)12-11-18-7-5-13-26(2)16-18/h3-4,6,8-10,14-15,18H,5,7,11-13,16H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: UPENFYTZVNVBQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{3-[3-(1-methylpiperidin-3-yl)propanamido]phenyl}benzamide
• IUPAC传统名: 3-methyl-N-{3-[3-(1-methylpiperidin-3-yl)propanamido]phenyl}benzamide
• 别名: 3-methyl-N-(3-{[3-(1-methylpiperidin-3-yl)propanoyl]amino}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.650257
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.77033186
• LogD (pH = 7.4): 2.3193953
• Log P: 4.014012
• 摩尔折射率: 116.3211 cm^3
• 极化性: 43.27444 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 3.37
• LOG S: -4.85
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6