N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase编号: 418991
• 分子式: C25H32N4OS
• 平均质量: 436.61278
• 单一同位素质量: 436.22968266
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C25H32N4OS/c30-25(23-14-24-22(27-23)10-13-31-24)29(16-19-6-4-11-26-15-19)18-20-7-5-12-28(17-20)21-8-2-1-3-9-21/h4,6,10-11,13-15,20-21,27H,1-3,5,7-9,12,16-18H2
• InChIKey: PVQRHGCLQIEXOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-N-(3-pyridinylmethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.536768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48364413
• LogD (pH = 7.4): 1.4272944
• Log P: 3.3239348
• 摩尔折射率: 126.4239 cm^3
• 极化性: 49.725563 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.71
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6