4-[4-(4-methylphenoxy)piperidine-4-carbonyl]morpholine

• ChemBase编号: 830491
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(C1(Oc2ccc(cc2)C)CCNCC1)N1CCOCC1
• Canonical SMILES: O=C(C1(CCNCC1)Oc1ccc(cc1)C)N1CCOCC1
• InChI: InChI=1S/C17H24N2O3/c1-14-2-4-15(5-3-14)22-17(6-8-18-9-7-17)16(20)19-10-12-21-13-11-19/h2-5,18H,6-13H2,1H3
• InChIKey: KAPQIZMADUUWFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methylphenoxy)piperidine-4-carbonyl]morpholine
• IUPAC传统名: 4-[4-(4-methylphenoxy)piperidine-4-carbonyl]morpholine
• 别名: 4-{[4-(4-methylphenoxy)piperidin-4-yl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.086365
• LogD (pH = 7.4): -1.0755923
• Log P: 1.1007936
• 摩尔折射率: 84.5333 cm^3
• 极化性: 33.156532 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.6
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3