1-cyclopentyl-4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-2-one

• ChemBase编号: 352819
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)CN(Cc2c3c(ccc2OC)cccc3)CC1)C1CCCC1
• Canonical SMILES: COc1ccc2c(c1CN1CCN(C(=O)C1)C1CCCC1)cccc2
• InChI: InChI=1S/C21H26N2O2/c1-25-20-11-10-16-6-2-5-9-18(16)19(20)14-22-12-13-23(21(24)15-22)17-7-3-4-8-17/h2,5-6,9-11,17H,3-4,7-8,12-15H2,1H3
• InChIKey: HRNGAGQNKGBHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-2-one
• 别名: 1-cyclopentyl-4-[(2-methoxy-1-naphthyl)methyl]piperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0703602
• LogD (pH = 7.4): 3.0037625
• Log P: 3.0480177
• 摩尔折射率: 99.6585 cm^3
• 极化性: 40.072205 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.64
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4