1-{2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetyl}piperidine-4-carboxamide

• ChemBase编号: 533711
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: N1(C(CC(=O)N2CCC(C(=O)N)CC2)C(=O)NCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)C(=O)N)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H32N4O3/c27-25(32)21-11-14-29(15-12-21)24(31)17-23-26(33)28-13-16-30(23)18-22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21-23H,11-18H2,(H2,27,32)(H,28,33)
• InChIKey: HUPOOSLLFQWLPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetyl}piperidine-4-carboxamide
• 别名: 1-{[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]acetyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.218665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7220269
• LogD (pH = 7.4): 0.91082317
• Log P: 1.2588023
• 摩尔折射率: 127.1058 cm^3
• 极化性: 49.319397 Å^3
• 极化表面积: 95.74 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: 2
• Log P: 1.53
• LOG S: -1.33
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 7