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

• ChemBase编号: 457715
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CN2CCOCC2)CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)CN1CCOCC1
• InChI: InChI=1S/C18H26N2O3/c1-15-2-4-16(5-3-15)23-17-6-8-20(9-7-17)18(21)14-19-10-12-22-13-11-19/h2-5,17H,6-14H2,1H3
• InChIKey: WHUNUBARDPGFCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.81033725
• LogD (pH = 7.4): 1.2460195
• Log P: 1.2556944
• 摩尔折射率: 89.7882 cm^3
• 极化性: 34.996918 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: 2.31
• LOG S: -3.5
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4