2-(1-benzyl-3-oxopiperazin-2-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide

• ChemBase编号: 743534
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(N2CCCCC2)CCCCC1)Cc1ccccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C25H38N4O2/c30-23(27-20-25(12-6-2-7-13-25)29-15-8-3-9-16-29)18-22-24(31)26-14-17-28(22)19-21-10-4-1-5-11-21/h1,4-5,10-11,22H,2-3,6-9,12-20H2,(H,26,31)(H,27,30)
• InChIKey: BFPLKNJTOWWPIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• IUPAC传统名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• 别名: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-{[1-(1-piperidinyl)cyclohexyl]methyl}acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 4.64
• LOG S: -1.73
• 极化表面积: 64.68 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.226695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9916348
• LogD (pH = 7.4): 0.2854609
• Log P: 2.57357
• 摩尔折射率: 123.7483 cm^3
• 极化性: 48.601677 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7