2-[4-(hydroxymethyl)-4-(oxan-2-ylmethyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 765725
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: n1c(scc1C(=O)N)N1CCC(CC2OCCCC2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1scc(n1)C(=O)N)CC1CCCCO1
• InChI: InChI=1S/C16H25N3O3S/c17-14(21)13-10-23-15(18-13)19-6-4-16(11-20,5-7-19)9-12-3-1-2-8-22-12/h10,12,20H,1-9,11H2,(H2,17,21)
• InChIKey: ZTZWILRDFCTOBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)-4-(oxan-2-ylmethyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[4-(hydroxymethyl)-4-(oxan-2-ylmethyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[4-(hydroxymethyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.164539
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3786328
• LogD (pH = 7.4): 1.3786341
• Log P: 1.378634
• 摩尔折射率: 89.9082 cm^3
• 极化性: 34.116787 Å^3
• 极化表面积: 88.68 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: 2
• Log P: -0.54
• LOG S: -2.52
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 5