4-{1-[1-(2-methoxy-4-methylbenzoyl)piperidin-4-yl]ethyl}morpholine

• ChemBase编号: 747908
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: c1(C(=O)N2CCC(C(N3CCOCC3)C)CC2)c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1C(=O)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C20H30N2O3/c1-15-4-5-18(19(14-15)24-3)20(23)22-8-6-17(7-9-22)16(2)21-10-12-25-13-11-21/h4-5,14,16-17H,6-13H2,1-3H3
• InChIKey: QOLHYIRQYRVLHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.28005767
• LogD (pH = 7.4): 1.4933522
• Log P: 2.3124697
• 摩尔折射率: 100.1966 cm^3
• 极化性: 38.46202 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: 1.73
• LOG S: -3.2
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4