1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(pyrrolidine-3-carbonyl)piperazine

• ChemBase编号: 333428
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: C(=O)(N1CCN(CC1)CCOc1c(cc(cc1)Cl)C)C1CNCC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCCN1CCN(CC1)C(=O)C1CNCC1
• InChI: InChI=1S/C18H26ClN3O2/c1-14-12-16(19)2-3-17(14)24-11-10-21-6-8-22(9-7-21)18(23)15-4-5-20-13-15/h2-3,12,15,20H,4-11,13H2,1H3
• InChIKey: RHOQOFIOENUEOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(pyrrolidine-3-carbonyl)piperazine
• IUPAC传统名: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(pyrrolidine-3-carbonyl)piperazine
• 别名: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(pyrrolidin-3-ylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4876094
• LogD (pH = 7.4): -1.0829288
• Log P: 1.8406157
• 摩尔折射率: 96.3842 cm^3
• 极化性: 37.695408 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.81
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5