4-methyl-2-(propan-2-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 644228
• 分子式: C18H25N3OS2
• 平均质量: 363.5406
• 单一同位素质量: 363.14390444
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC1CN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C18H25N3OS2/c1-12(2)18-19-13(3)16(24-18)17(22)20-14-6-4-8-21(10-14)11-15-7-5-9-23-15/h5,7,9,12,14H,4,6,8,10-11H2,1-3H3,(H,20,22)
• InChIKey: KZJVVSQOMKGVES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.969116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5101553
• LogD (pH = 7.4): 3.1287858
• Log P: 3.458315
• 摩尔折射率: 99.992 cm^3
• 极化性: 38.26375 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.32
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5