N-[1-(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)piperidin-4-yl]benzamide

• ChemBase编号: 430864
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: N1C(C(=O)N2CCC(NC(=O)c3ccccc3)CC2)CSC(C1=O)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CCC(CC1)NC(=O)c1ccccc1
• InChI: InChI=1S/C19H25N3O3S/c1-19(2)18(25)21-15(12-26-19)17(24)22-10-8-14(9-11-22)20-16(23)13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,20,23)(H,21,25)
• InChIKey: LQFBXGYAHYSMBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)piperidin-4-yl]benzamide
• IUPAC传统名: N-[1-(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)piperidin-4-yl]benzamide
• 别名: N-{1-[(6,6-dimethyl-5-oxothiomorpholin-3-yl)carbonyl]piperidin-4-yl}benzamide

理论计算性质

JChem

• Acid pKa: 10.909688
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.59182835
• LogD (pH = 7.4): 0.5917111
• Log P: 0.5918301
• 摩尔折射率: 102.2258 cm^3
• 极化性: 39.309917 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3