2-methyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 513003
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: c1(nc(sc1)C)C(=O)N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: O=C(c1csc(n1)C)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C14H21N3O2S/c1-10-15-12(9-20-10)14(18)16-11-7-19-8-13(11)17-5-3-2-4-6-17/h9,11,13H,2-8H2,1H3,(H,16,18)/t11-,13-/m0/s1
• InChIKey: BENDUOGGGFFFBJ-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]-1,3-thiazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.33
• 极化表面积: 54.46 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.708304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97854525
• LogD (pH = 7.4): 0.6470123
• Log P: 0.98531437
• 摩尔折射率: 77.8862 cm^3
• 极化性: 30.093893 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3