2-(4-chloro-2-methylphenoxy)-1-[3-(morpholin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 320739
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)C)CC(N2CCOCC2)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C18H25ClN2O3/c1-14-11-15(19)4-5-17(14)24-13-18(22)21-6-2-3-16(12-21)20-7-9-23-10-8-20/h4-5,11,16H,2-3,6-10,12-13H2,1H3
• InChIKey: NFCSLYLVCAYFIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-1-[3-(morpholin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-1-[3-(morpholin-4-yl)piperidin-1-yl]ethanone
• 别名: 4-{1-[(4-chloro-2-methylphenoxy)acetyl]-3-piperidinyl}morpholine

理论计算性质

JChem

• Acid pKa: 16.5718
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0840521
• LogD (pH = 7.4): 2.236604
• Log P: 2.317142
• 摩尔折射率: 94.3722 cm^3
• 极化性: 36.877575 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -1.6
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4