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

• ChemBase编号: 414510
• 分子式: C22H26N2O4S
• 平均质量: 414.51784
• 单一同位素质量: 414.16132832
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)COC)CC3)cc2)Cc2c(scc2)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C22H26N2O4S/c1-27-15-21(25)23-10-6-19(7-11-23)28-18-4-2-16(3-5-18)22(26)24-12-8-20-17(14-24)9-13-29-20/h2-5,9,13,19H,6-8,10-12,14-15H2,1H3
• InChIKey: CQHWTHRSBSNVRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8703887
• LogD (pH = 7.4): 1.8703889
• Log P: 1.8703889
• 摩尔折射率: 112.4912 cm^3
• 极化性: 42.813946 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.39
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4