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

• ChemBase编号: 542778
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC3)C)cc2)OC)Cc2c(scc2)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C21H26N2O3S/c1-22-9-5-17(6-10-22)26-18-4-3-15(13-19(18)25-2)21(24)23-11-7-20-16(14-23)8-12-27-20/h3-4,8,12-13,17H,5-7,9-11,14H2,1-2H3
• InChIKey: PPRKTQVVUAQROD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxy-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}phenoxy)-1-methylpiperidine
• IUPAC传统名: 4-(2-methoxy-4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}phenoxy)-1-methylpiperidine
• 别名: 5-{3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzoyl}-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): -0.16963345
• LogD (pH = 7.4): 1.5900097
• Log P: 2.6599448
• 摩尔折射率: 108.2298 cm^3
• 极化性: 41.246372 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: 2.51
• LOG S: -3.45
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3