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

• ChemBase编号: 351792
• 分子式: C22H33FN4O2
• 平均质量: 404.5214232
• 单一同位素质量: 404.25875454
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(N(C)C)CCCCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCC1(CCCCC1)N(C)C
• InChI: InChI=1S/C22H33FN4O2/c1-26(2)22(9-4-3-5-10-22)16-25-20(28)14-19-21(29)24-11-12-27(19)15-17-7-6-8-18(23)13-17/h6-8,13,19H,3-5,9-12,14-16H2,1-2H3,(H,24,29)(H,25,28)
• InChIKey: PKQLUSRJRBQIBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.70223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0234756
• LogD (pH = 7.4): -0.21762143
• Log P: 1.8659059
• 摩尔折射率: 111.8227 cm^3
• 极化性: 43.466263 Å^3
• 极化表面积: 64.68 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: 3.71
• LOG S: -0.91
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6