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

• ChemBase编号: 319476
• 分子式: C25H34N4OS
• 平均质量: 438.62866
• 单一同位素质量: 438.24533273
• SMILES: N1(C(=O)C2CCN(C3CCN(Cc4nc(ccc4)C)CC3)CC2)Cc2c(scc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C25H34N4OS/c1-19-3-2-4-22(26-19)18-27-11-7-23(8-12-27)28-13-5-20(6-14-28)25(30)29-15-9-24-21(17-29)10-16-31-24/h2-4,10,16,20,23H,5-9,11-15,17-18H2,1H3
• InChIKey: RDHVLOBBGBEZHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[4-(4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidin-1-yl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 2-methyl-6-{[4-(4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidin-1-yl)piperidin-1-yl]methyl}pyridine
• 别名: 4-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6847193
• LogD (pH = 7.4): 0.0025505002
• Log P: 2.3273816
• 摩尔折射率: 126.8842 cm^3
• 极化性: 49.131332 Å^3
• 极化表面积: 39.68 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: 1.1
• LOG S: -3.15
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4