methyl 6-(cyclohex-3-en-1-ylmethyl)-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 662205
• 分子式: C21H30N2O4S2
• 平均质量: 438.6039
• 单一同位素质量: 438.16469945
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(CC2)CC1CC=CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)CC1CCC=CC1
• InChI: InChI=1S/C21H30N2O4S2/c1-27-20(24)19-17-10-13-22(14-16-8-4-2-5-9-16)15-18(17)28-21(19)29(25,26)23-11-6-3-7-12-23/h2,4,16H,3,5-15H2,1H3
• InChIKey: KPKLXWKFQKIKQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(cyclohex-3-en-1-ylmethyl)-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(cyclohex-3-en-1-ylmethyl)-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(3-cyclohexen-1-ylmethyl)-2-(1-piperidinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0654838
• LogD (pH = 7.4): 3.50882
• Log P: 3.692996
• 摩尔折射率: 116.9403 cm^3
• 极化性: 45.401897 Å^3
• 极化表面积: 66.92 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: 6
• 质子供体: 0
• Log P: 4.52
• LOG S: -3.5
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4