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

• ChemBase编号: 598901
• 分子式: C17H31N3O3
• 平均质量: 325.44634
• 单一同位素质量: 325.23654187
• SMILES: C1(CC(=O)N(CC2(CO)CCCC2)C)N(C(C)C)CCNC1=O
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)CC1C(=O)NCCN1C(C)C)C
• InChI: InChI=1S/C17H31N3O3/c1-13(2)20-9-8-18-16(23)14(20)10-15(22)19(3)11-17(12-21)6-4-5-7-17/h13-14,21H,4-12H2,1-3H3,(H,18,23)
• InChIKey: XYQIYNLSSXVBNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5626987
• LogD (pH = 7.4): -0.14796591
• Log P: 0.021050408
• 摩尔折射率: 89.4517 cm^3
• 极化性: 35.163063 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.33
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6