4-[4-(cyclopropylamino)piperidin-1-yl]-N-(1-phenylethyl)benzamide

• ChemBase编号: 762795
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C(=O)(NC(c1ccccc1)C)c1ccc(N2CCC(NC3CC3)CC2)cc1
• Canonical SMILES: CC(c1ccccc1)NC(=O)c1ccc(cc1)N1CCC(CC1)NC1CC1
• InChI: InChI=1S/C23H29N3O/c1-17(18-5-3-2-4-6-18)24-23(27)19-7-11-22(12-8-19)26-15-13-21(14-16-26)25-20-9-10-20/h2-8,11-12,17,20-21,25H,9-10,13-16H2,1H3,(H,24,27)
• InChIKey: NZHYUSRUYILKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(cyclopropylamino)piperidin-1-yl]-N-(1-phenylethyl)benzamide
• IUPAC传统名: 4-[4-(cyclopropylamino)piperidin-1-yl]-N-(1-phenylethyl)benzamide
• 别名: 4-[4-(cyclopropylamino)-1-piperidinyl]-N-(1-phenylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.772096
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.18264471
• LogD (pH = 7.4): 0.82345945
• Log P: 3.405977
• 摩尔折射率: 110.8607 cm^3
• 极化性: 42.394703 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 3.2
• LOG S: -5.3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6