N-(3,3-diphenylpropyl)-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 426501
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC(c1ccccc1)c1ccccc1)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H29N3O3/c30-25(17-24-26(31)28-14-15-29(24)18-20-12-16-32-19-20)27-13-11-23(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,12,16,19,23-24H,11,13-15,17-18H2,(H,27,30)(H,28,31)
• InChIKey: HFWPVXWVWAEWGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-diphenylpropyl)-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-(3,3-diphenylpropyl)-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-(3,3-diphenylpropyl)-2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.6237135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4282877
• LogD (pH = 7.4): 2.9855826
• Log P: 3.0002918
• 摩尔折射率: 123.809 cm^3
• 极化性: 48.00584 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.99
• LOG S: -3.0
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 9