6,6-dimethyl-5-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiomorpholine-3-carboxamide

• ChemBase编号: 786114
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: N1C(=O)C(SCC1C(=O)NC1CCN(Cc2ncccc2)CC1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H26N4O2S/c1-18(2)17(24)21-15(12-25-18)16(23)20-13-6-9-22(10-7-13)11-14-5-3-4-8-19-14/h3-5,8,13,15H,6-7,9-12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: XLRAVWOVVOKXCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-5-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiomorpholine-3-carboxamide
• IUPAC传统名: 6,6-dimethyl-5-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiomorpholine-3-carboxamide
• 别名: 6,6-dimethyl-5-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.050524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.594692
• LogD (pH = 7.4): -0.11044722
• Log P: 0.099033885
• 摩尔折射率: 99.2176 cm^3
• 极化性: 38.928196 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: -0.03
• LOG S: -1.83
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4