N-[(1-hydroxycyclohexyl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 646201
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(O)CCCCC1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCC1(O)CCCCC1
• InChI: InChI=1S/C26H33N3O4/c30-24(28-19-26(32)12-5-2-6-13-26)17-23-25(31)27-14-15-29(23)18-20-8-7-11-22(16-20)33-21-9-3-1-4-10-21/h1,3-4,7-11,16,23,32H,2,5-6,12-15,17-19H2,(H,27,31)(H,28,30)
• InChIKey: LPPFVBSUKQEWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-hydroxycyclohexyl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-[(1-hydroxycyclohexyl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• 别名: N-[(1-hydroxycyclohexyl)methyl]-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.713901
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8228254
• LogD (pH = 7.4): 2.4937952
• Log P: 2.5147445
• 摩尔折射率: 126.1203 cm^3
• 极化性: 49.540386 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 3
• Log P: 4.69
• LOG S: -3.9
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8