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

• ChemBase编号: 639372
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(OC)ccc1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H29N3O3/c1-33-24-9-5-6-21(16-24)18-29-26(31)17-25-27(32)28-14-15-30(25)19-20-10-12-23(13-11-20)22-7-3-2-4-8-22/h2-13,16,25H,14-15,17-19H2,1H3,(H,28,32)(H,29,31)
• InChIKey: UQTPQKYLFGDFHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.002526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9718629
• LogD (pH = 7.4): 3.1166775
• Log P: 3.1955473
• 摩尔折射率: 128.8954 cm^3
• 极化性: 51.354412 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.63
• LOG S: -3.32
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7