N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-3-phenyl-5-(thiomorpholine-4-sulfonyl)benzamide

• ChemBase编号: 421164
• 分子式: C25H33N3O3S2
• 平均质量: 487.67782
• 单一同位素质量: 487.19633393
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC2CN(CCC2)C)C)cc(c1)c1ccccc1)N1CCSCC1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1cc(cc(c1)S(=O)(=O)N1CCSCC1)c1ccccc1)C
• InChI: InChI=1S/C25H33N3O3S2/c1-26-10-6-7-20(18-26)19-27(2)25(29)23-15-22(21-8-4-3-5-9-21)16-24(17-23)33(30,31)28-11-13-32-14-12-28/h3-5,8-9,15-17,20H,6-7,10-14,18-19H2,1-2H3
• InChIKey: QITKRXJIXAIRNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-3-phenyl-5-(thiomorpholine-4-sulfonyl)benzamide
• IUPAC传统名: N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-3-phenyl-5-(thiomorpholine-4-sulfonyl)benzamide
• 别名: N-methyl-N-[(1-methyl-3-piperidinyl)methyl]-5-(4-thiomorpholinylsulfonyl)-3-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26927656
• LogD (pH = 7.4): 1.3792756
• Log P: 2.8619688
• 摩尔折射率: 137.5477 cm^3
• 极化性: 54.60765 Å^3
• 极化表面积: 60.93 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: 5
• 质子供体: 0
• Log P: 3.95
• LOG S: -3.91
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5