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

• ChemBase编号: 629870
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCOCC1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(NC1CCOCC1)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H29N3O3/c28-23(26-21-10-14-30-15-11-21)16-22-24(29)25-12-13-27(22)17-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-9,21-22H,10-17H2,(H,25,29)(H,26,28)
• InChIKey: ZWTNNJGKGGSBHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.23299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45268244
• LogD (pH = 7.4): 1.5251923
• Log P: 1.5899316
• 摩尔折射率: 116.2951 cm^3
• 极化性: 46.554264 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -2.48
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6