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

• ChemBase编号: 619271
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C26H28N4O2/c1-29(18-21-6-5-13-27-17-21)25(31)16-24-26(32)28-14-15-30(24)19-20-9-11-23(12-10-20)22-7-3-2-4-8-22/h2-13,17,24H,14-16,18-19H2,1H3,(H,28,32)
• InChIKey: JTZPGROTVOXVTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.021722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0726496
• LogD (pH = 7.4): 2.2796783
• Log P: 2.3592224
• 摩尔折射率: 125.172 cm^3
• 极化性: 49.78279 Å^3
• 极化表面积: 65.54 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: 3.4
• LOG S: -2.19
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7