N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 641275
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C16H27N3O2S/c1-11(2)16-18-12(3)14(22-16)15(21)17-7-9-19-8-5-4-6-13(19)10-20/h11,13,20H,4-10H2,1-3H3,(H,17,21)
• InChIKey: LGGFDCSDBWSLKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.832021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42475665
• LogD (pH = 7.4): 1.2162615
• Log P: 1.575427
• 摩尔折射率: 89.3828 cm^3
• 极化性: 34.33123 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 1.64
• LOG S: -2.97
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6