N-methyl-N-(1-methylpiperidin-4-yl)-3-(4-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide

• ChemBase编号: 407229
• 分子式: C23H31N3O4S2
• 平均质量: 477.63994
• 单一同位素质量: 477.17559849
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C2CCN(CC2)C)C)cc(c2scc(c2)C)c1)N1CCOCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)c1scc(c1)C)C
• InChI: InChI=1S/C23H31N3O4S2/c1-17-12-22(31-16-17)18-13-19(23(27)25(3)20-4-6-24(2)7-5-20)15-21(14-18)32(28,29)26-8-10-30-11-9-26/h12-16,20H,4-11H2,1-3H3
• InChIKey: AVVCAUQQZHJROB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-3-(4-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-3-(4-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzamide
• 别名: N-methyl-N-(1-methyl-4-piperidinyl)-3-(4-methyl-2-thienyl)-5-(4-morpholinylsulfonyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.80871964
• LogD (pH = 7.4): 0.94166887
• Log P: 2.0707216
• 摩尔折射率: 128.474 cm^3
• 极化性: 50.822178 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.25
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4