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

• ChemBase编号: 484418
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: C(=O)(N1CCN(CC1)CCOc1c(cc(cc1)Cl)C)C1CNCCC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCCN1CCN(CC1)C(=O)C1CCCNC1
• InChI: InChI=1S/C19H28ClN3O2/c1-15-13-17(20)4-5-18(15)25-12-11-22-7-9-23(10-8-22)19(24)16-3-2-6-21-14-16/h4-5,13,16,21H,2-3,6-12,14H2,1H3
• InChIKey: TWZCUXUBMQKNLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9945122
• LogD (pH = 7.4): 0.05914527
• Log P: 2.2851844
• 摩尔折射率: 100.9852 cm^3
• 极化性: 39.534237 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: 2.83
• LOG S: -4.29
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5