(1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-3-(3-methylbut-2-en-1-yl)piperidin-3-yl)methanol

• ChemBase编号: 542054
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1csc(n1)CN(C)C)CC=C(C)C
• InChI: InChI=1S/C18H29N3O2S/c1-14(2)6-8-18(13-22)7-5-9-21(12-18)17(23)15-11-24-16(19-15)10-20(3)4/h6,11,22H,5,7-10,12-13H2,1-4H3
• InChIKey: ZKODITHHVJAXCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-3-(3-methylbut-2-en-1-yl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-3-(3-methylbut-2-en-1-yl)piperidin-3-yl)methanol
• 别名: [1-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-3-(3-methyl-2-buten-1-yl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0786502
• LogD (pH = 7.4): 1.8315105
• Log P: 1.8581588
• 摩尔折射率: 99.6239 cm^3
• 极化性: 37.916946 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.4
• LOG S: -2.96
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6