N-(cyclopropylmethyl)-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 643995
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CC1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)NCC1CC1
• InChI: InChI=1S/C23H27N3O2/c27-22(25-15-17-6-7-17)14-21-23(28)24-12-13-26(21)16-18-8-10-20(11-9-18)19-4-2-1-3-5-19/h1-5,8-11,17,21H,6-7,12-16H2,(H,24,28)(H,25,27)
• InChIKey: QBIPYIGHVBAPQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-(cyclopropylmethyl)-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• 别名: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-(cyclopropylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.301986
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1932135
• LogD (pH = 7.4): 2.3317947
• Log P: 2.4093227
• 摩尔折射率: 109.7616 cm^3
• 极化性: 44.038475 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: 3.76
• LOG S: -2.79
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7