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

• ChemBase编号: 383138
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(C(=O)NCCN1C)CC(=O)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)CC1N(C)CCNC1=O
• InChI: InChI=1S/C20H29N3O3/c1-23-12-11-21-19(25)17(23)13-18(24)22-14-20(9-3-4-10-20)15-5-7-16(26-2)8-6-15/h5-8,17H,3-4,9-14H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: WIBNHFCYDJHJCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.200769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1911627
• LogD (pH = 7.4): 1.2229557
• Log P: 1.2808952
• 摩尔折射率: 100.1711 cm^3
• 极化性: 39.273285 Å^3
• 极化表面积: 70.67 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: 2.74
• LOG S: -1.38
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5