1-{4-[2-(4-chlorophenyl)morpholin-4-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 435451
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: N1(CC(c2ccc(cc2)Cl)OCC1)C1CCN(C(=O)CCC)CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H27ClN2O2/c1-2-3-19(23)21-10-8-17(9-11-21)22-12-13-24-18(14-22)15-4-6-16(20)7-5-15/h4-7,17-18H,2-3,8-14H2,1H3
• InChIKey: UURHGJMREOLPLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(4-chlorophenyl)morpholin-4-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 1-{4-[2-(4-chlorophenyl)morpholin-4-yl]piperidin-1-yl}butan-1-one
• 别名: 4-(1-butyrylpiperidin-4-yl)-2-(4-chlorophenyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0732379
• LogD (pH = 7.4): 2.5528386
• Log P: 2.7587588
• 摩尔折射率: 97.1004 cm^3
• 极化性: 38.096146 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.58
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4