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

• ChemBase编号: 779195
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: C(=O)(C1CN(CC1)C)N1CCN(CC1)CCOc1c(cc(cc1)Cl)C
• Canonical SMILES: CN1CCC(C1)C(=O)N1CCN(CC1)CCOc1ccc(cc1C)Cl
• InChI: InChI=1S/C19H28ClN3O2/c1-15-13-17(20)3-4-18(15)25-12-11-22-7-9-23(10-8-22)19(24)16-5-6-21(2)14-16/h3-4,13,16H,5-12,14H2,1-2H3
• InChIKey: UQRMXOPDNXFUKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(1-methylpyrrolidine-3-carbonyl)piperazine
• IUPAC传统名: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(1-methylpyrrolidine-3-carbonyl)piperazine
• 别名: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[(1-methylpyrrolidin-3-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1412795
• LogD (pH = 7.4): 0.4086146
• Log P: 2.2236636
• 摩尔折射率: 101.6789 cm^3
• 极化性: 39.534237 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.79
• LOG S: -4.25
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5