{4-[4-(4-chlorophenoxy)piperidine-4-carbonyl]morpholin-3-yl}methanol

• ChemBase编号: 609763
• 分子式: C17H23ClN2O4
• 平均质量: 354.82852
• 单一同位素质量: 354.13463491
• SMILES: C(=O)(N1C(COCC1)CO)C1(Oc2ccc(Cl)cc2)CCNCC1
• Canonical SMILES: OCC1COCCN1C(=O)C1(CCNCC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C17H23ClN2O4/c18-13-1-3-15(4-2-13)24-17(5-7-19-8-6-17)16(22)20-9-10-23-12-14(20)11-21/h1-4,14,19,21H,5-12H2
• InChIKey: RNUSQQXZFGGYCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[4-(4-chlorophenoxy)piperidine-4-carbonyl]morpholin-3-yl}methanol
• IUPAC传统名: {4-[4-(4-chlorophenoxy)piperidine-4-carbonyl]morpholin-3-yl}methanol
• 别名: (4-{[4-(4-chlorophenoxy)piperidin-4-yl]carbonyl}morpholin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.020565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6260765
• LogD (pH = 7.4): -1.6153039
• Log P: 0.561082
• 摩尔折射率: 90.2594 cm^3
• 极化性: 35.76954 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.05
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4