methyl 3-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}sulfonyl)thiophene-2-carboxylate

• ChemBase编号: 776215
• 分子式: C19H25N3O4S2
• 平均质量: 423.5495
• 单一同位素质量: 423.1286483
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)S(=O)(=O)c1ccsc1C(=O)OC)Cc1ccncc1
• InChI: InChI=1S/C19H25N3O4S2/c1-3-21(13-15-6-9-20-10-7-15)16-5-4-11-22(14-16)28(24,25)17-8-12-27-18(17)19(23)26-2/h6-10,12,16H,3-5,11,13-14H2,1-2H3
• InChIKey: UXCNZBNODCOXSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}sulfonyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-ylsulfonyl}thiophene-2-carboxylate
• 别名: methyl 3-({3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}sulfonyl)-2-thiophenecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.05039841
• LogD (pH = 7.4): 1.7728602
• Log P: 2.2908049
• 摩尔折射率: 109.3591 cm^3
• 极化性: 42.998302 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.87
• LOG S: -1.35
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5