4-[(4-methoxy-3-{2-[1-(3-methylthiophene-2-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]morpholine

• ChemBase编号: 743969
• 分子式: C25H34N2O4S
• 平均质量: 458.61346
• 单一同位素质量: 458.22392858
• SMILES: C(=O)(c1c(ccs1)C)N1C(CCOc2c(ccc(c2)CN2CCOCC2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1OCCC1CCCCN1C(=O)c1sccc1C)CN1CCOCC1
• InChI: InChI=1S/C25H34N2O4S/c1-19-9-16-32-24(19)25(28)27-10-4-3-5-21(27)8-13-31-23-17-20(6-7-22(23)29-2)18-26-11-14-30-15-12-26/h6-7,9,16-17,21H,3-5,8,10-15,18H2,1-2H3
• InChIKey: FALOWCBVXLBLAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0794759
• LogD (pH = 7.4): 3.848954
• Log P: 3.8769085
• 摩尔折射率: 128.1711 cm^3
• 极化性: 49.243084 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.6
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7