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

• ChemBase编号: 568318
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C17H26N2O2S/c1-13-5-12-22-16(13)17(20)19-6-3-15(4-7-19)14(2)18-8-10-21-11-9-18/h5,12,14-15H,3-4,6-11H2,1-2H3
• InChIKey: YAGLAEAEDUNIOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.20950495
• LogD (pH = 7.4): 1.5639048
• Log P: 2.3830225
• 摩尔折射率: 90.6233 cm^3
• 极化性: 34.614616 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.07
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3