1-cyclopentyl-4-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)piperazin-2-one

• ChemBase编号: 507751
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CN(Cc2cc(OCCN(C)C)ccc2)CC1)C1CCCC1
• Canonical SMILES: CN(CCOc1cccc(c1)CN1CCN(C(=O)C1)C1CCCC1)C
• InChI: InChI=1S/C20H31N3O2/c1-21(2)12-13-25-19-9-5-6-17(14-19)15-22-10-11-23(20(24)16-22)18-7-3-4-8-18/h5-6,9,14,18H,3-4,7-8,10-13,15-16H2,1-2H3
• InChIKey: PCSMSTPEMOWTTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)piperazin-2-one
• 别名: 1-cyclopentyl-4-{3-[2-(dimethylamino)ethoxy]benzyl}piperazin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6031532
• LogD (pH = 7.4): 0.6782229
• Log P: 2.0771856
• 摩尔折射率: 101.2274 cm^3
• 极化性: 39.589317 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.1
• LOG S: -3.51
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7