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

• ChemBase编号: 592786
• 分子式: C18H26N2O4S2
• 平均质量: 398.54004
• 单一同位素质量: 398.13339932
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(CC1CC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)CC1CC1
• InChI: InChI=1S/C18H26N2O4S2/c1-24-17(21)16-14-7-10-19(11-13-5-6-13)12-15(14)25-18(16)26(22,23)20-8-3-2-4-9-20/h13H,2-12H2,1H3
• InChIKey: GGLGGOOQOMUMFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(cyclopropylmethyl)-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(cyclopropylmethyl)-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(cyclopropylmethyl)-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): 1.7186229
• LogD (pH = 7.4): 2.6741788
• Log P: 2.7212117
• 摩尔折射率: 102.0207 cm^3
• 极化性: 40.151382 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: 3.33
• LOG S: -2.22
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4