1-[4-(2-methoxy-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}phenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 683168
• 分子式: C22H26N2O4S
• 平均质量: 414.51784
• 单一同位素质量: 414.16132832
• SMILES: N1(C(=O)c2cc(c(OC3CCN(C(=O)C)CC3)cc2)OC)Cc2c(scc2)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C22H26N2O4S/c1-15(25)23-9-5-18(6-10-23)28-19-4-3-16(13-20(19)27-2)22(26)24-11-7-21-17(14-24)8-12-29-21/h3-4,8,12-13,18H,5-7,9-11,14H2,1-2H3
• InChIKey: ZMDOZAGAVSMMQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxy-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}phenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2-methoxy-4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}phenoxy)piperidin-1-yl]ethanone
• 别名: 5-{4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxybenzoyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.886839
• LogD (pH = 7.4): 1.8868392
• Log P: 1.8868392
• 摩尔折射率: 112.501 cm^3
• 极化性: 42.799786 Å^3
• 极化表面积: 59.08 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: 1.28
• LOG S: -3.56
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3