3-{2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl}-4-[(4-phenylphenyl)methyl]piperazin-2-one

• ChemBase编号: 611130
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)CC1CC1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H34N4O2/c32-26(30-16-14-29(15-17-30)19-21-6-7-21)18-25-27(33)28-12-13-31(25)20-22-8-10-24(11-9-22)23-4-2-1-3-5-23/h1-5,8-11,21,25H,6-7,12-20H2,(H,28,33)
• InChIKey: LOIHMLWXMWLAST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.255362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9362139
• LogD (pH = 7.4): 1.8859112
• Log P: 2.4801185
• 摩尔折射率: 130.7084 cm^3
• 极化性: 52.20639 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -2.06
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7