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

• ChemBase编号: 518244
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H26N4OS/c1-13(2)19-21-14(3)17(25-19)18(24)22-15-7-10-23(11-8-15)12-16-6-4-5-9-20-16/h4-6,9,13,15H,7-8,10-12H2,1-3H3,(H,22,24)
• InChIKey: QGPMZCJJEFGOKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.985642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34035593
• LogD (pH = 7.4): 1.7731631
• Log P: 1.9518301
• 摩尔折射率: 100.6438 cm^3
• 极化性: 38.698788 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.49
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5