2-{4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl}morpholine

• ChemBase编号: 551219
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: C(=O)(N1CCN(CC1)CCOc1c(cc(cc1)Cl)C)C1OCCNC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCCN1CCN(CC1)C(=O)C1CNCCO1
• InChI: InChI=1S/C18H26ClN3O3/c1-14-12-15(19)2-3-16(14)25-11-9-21-5-7-22(8-6-21)18(23)17-13-20-4-10-24-17/h2-3,12,17,20H,4-11,13H2,1H3
• InChIKey: RWBNOLYVALJATR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl}morpholine
• IUPAC传统名: 2-{4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carbonyl}morpholine
• 别名: 2-({4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl}carbonyl)morpholine

理论计算性质

JChem

• Acid pKa: 17.970638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6694027
• LogD (pH = 7.4): 0.983508
• Log P: 1.5276054
• 摩尔折射率: 97.6617 cm^3
• 极化性: 38.40702 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.16
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5