2-(2,2-dimethylpropanamido)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-methylthiophene-3-carboxamide

• ChemBase编号: 650737
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: c1(c(cc(s1)C)C(=O)NCCN1CC(O)CCC1)NC(=O)C(C)(C)C
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)c1cc(sc1NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C18H29N3O3S/c1-12-10-14(16(25-12)20-17(24)18(2,3)4)15(23)19-7-9-21-8-5-6-13(22)11-21/h10,13,22H,5-9,11H2,1-4H3,(H,19,23)(H,20,24)
• InChIKey: YCPAJYMAAPCNPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanamido)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-methylthiophene-3-carboxamide
• IUPAC传统名: 2-(2,2-dimethylpropanamido)-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-methylthiophene-3-carboxamide
• 别名: 2-[(2,2-dimethylpropanoyl)amino]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-methylthiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.366228
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0139676
• LogD (pH = 7.4): 2.6951113
• Log P: 3.1212149
• 摩尔折射率: 101.4431 cm^3
• 极化性: 38.345547 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.48
• LOG S: -4.0
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6