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

• ChemBase编号: 727488
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: N1(C(=O)C2CN(C(=O)CC2)Cc2ncccc2)Cc2c(scc2)CC1
• Canonical SMILES: O=C1CCC(CN1Cc1ccccn1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C19H21N3O2S/c23-18-5-4-15(12-22(18)13-16-3-1-2-8-20-16)19(24)21-9-6-17-14(11-21)7-10-25-17/h1-3,7-8,10,15H,4-6,9,11-13H2
• InChIKey: IMDIFLHOZCYUTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-ylmethyl)-5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidin-2-one
• IUPAC传统名: 1-(pyridin-2-ylmethyl)-5-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidin-2-one
• 别名: 5-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-1-(2-pyridinylmethyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.355526
• LogD (pH = 7.4): 1.372985
• Log P: 1.3732125
• 摩尔折射率: 96.3131 cm^3
• 极化性: 37.06172 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.21
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3