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

• ChemBase编号: 626231
• 分子式: C16H26N2OS
• 平均质量: 294.45544
• 单一同位素质量: 294.17658446
• SMILES: n1c(csc1C)CN1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1csc(n1)C)CC=C(C)C
• InChI: InChI=1S/C16H26N2OS/c1-13(2)5-7-16(12-19)6-4-8-18(11-16)9-15-10-20-14(3)17-15/h5,10,19H,4,6-9,11-12H2,1-3H3
• InChIKey: NCDJBFHPEDLREK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.061467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41715765
• LogD (pH = 7.4): 2.0079668
• Log P: 2.3056862
• 摩尔折射率: 85.7156 cm^3
• 极化性: 33.131386 Å^3
• 极化表面积: 36.36 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: 2.73
• LOG S: -2.67
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5