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

• ChemBase编号: 672651
• 分子式: C28H34N4O5S2
• 平均质量: 570.72336
• 单一同位素质量: 570.19706221
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C28H34N4O5S2/c1-36-28(33)27-26(9-17-38-27)39(34,35)32-11-7-24(8-12-32)37-25-6-2-4-22(18-25)20-30-13-15-31(16-14-30)21-23-5-3-10-29-19-23/h2-6,9-10,17-19,24H,7-8,11-16,20-21H2,1H3
• InChIKey: IMZPLKAADJDJGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5965307
• LogD (pH = 7.4): 2.3333833
• Log P: 2.8905153
• 摩尔折射率: 151.9572 cm^3
• 极化性: 59.56223 Å^3
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 3.51
• LOG S: -2.59
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 8