2-methyl-3-[(4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidin-4-yl)oxy]pyridine

• ChemBase编号: 726873
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)C2(Oc3c(nccc3)C)CCNCC2)Cc2c(scc2)CC1
• Canonical SMILES: O=C(C1(CCNCC1)Oc1cccnc1C)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C19H23N3O2S/c1-14-16(3-2-8-21-14)24-19(6-9-20-10-7-19)18(23)22-11-4-17-15(13-22)5-12-25-17/h2-3,5,8,12,20H,4,6-7,9-11,13H2,1H3
• InChIKey: KTLAXOJZZYGDAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[(4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidin-4-yl)oxy]pyridine
• IUPAC传统名: 2-methyl-3-[(4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidin-4-yl)oxy]pyridine
• 别名: 5-({4-[(2-methylpyridin-3-yl)oxy]piperidin-4-yl}carbonyl)-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: 1
• LogD (pH = 5.5): -2.137809
• LogD (pH = 7.4): -0.7865282
• Log P: 1.3968135
• 摩尔折射率: 97.7747 cm^3
• 极化性: 37.973946 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.08
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3