4-{1-[2-(3-methylphenoxy)ethyl]piperidin-4-yl}morpholine

• ChemBase编号: 506645
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C2CCN(CC2)CCOc2cc(ccc2)C)CCOCC1
• Canonical SMILES: Cc1cccc(c1)OCCN1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C18H28N2O2/c1-16-3-2-4-18(15-16)22-14-9-19-7-5-17(6-8-19)20-10-12-21-13-11-20/h2-4,15,17H,5-14H2,1H3
• InChIKey: HKHVVVWQXJIQJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(3-methylphenoxy)ethyl]piperidin-4-yl}morpholine
• IUPAC传统名: 4-{1-[2-(3-methylphenoxy)ethyl]piperidin-4-yl}morpholine
• 别名: 4-{1-[2-(3-methylphenoxy)ethyl]-4-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7516686
• LogD (pH = 7.4): 0.6154406
• Log P: 2.1559463
• 摩尔折射率: 90.1071 cm^3
• 极化性: 35.321003 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -0.85
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5