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

• ChemBase编号: 434584
• 分子式: C23H31N3O6S2
• 平均质量: 509.63874
• 单一同位素质量: 509.16542773
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CCN(CC1)CCOc1cc(CN2CCOCC2)ccc1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCN(CC1)CCOc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C23H31N3O6S2/c1-30-23(27)22-21(5-16-33-22)34(28,29)26-8-6-24(7-9-26)12-15-32-20-4-2-3-19(17-20)18-25-10-13-31-14-11-25/h2-5,16-17H,6-15,18H2,1H3
• InChIKey: RIAKPTZJDNMGDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5607214
• LogD (pH = 7.4): 2.0793831
• Log P: 2.1570525
• 摩尔折射率: 131.144 cm^3
• 极化性: 51.61009 Å^3
• 极化表面积: 88.62 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: 3.23
• LOG S: -1.0
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 8