N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 838275
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(c2ccc(cc2)OC)CCCC1)C(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)CC1C(=O)NCCN1C(C)C
• InChI: InChI=1S/C22H33N3O3/c1-16(2)25-13-12-23-21(27)19(25)14-20(26)24-15-22(10-4-5-11-22)17-6-8-18(28-3)9-7-17/h6-9,16,19H,4-5,10-15H2,1-3H3,(H,23,27)(H,24,26)
• InChIKey: KRPIVAONCIGTQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide
• 别名: 2-(1-isopropyl-3-oxo-2-piperazinyl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.28543
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4499727
• LogD (pH = 7.4): 1.8782601
• Log P: 2.0542781
• 摩尔折射率: 109.3385 cm^3
• 极化性: 42.95356 Å^3
• 极化表面积: 70.67 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: 3.57
• LOG S: -2.49
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5