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

• ChemBase编号: 428325
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: n1c(scc1CN1CC(CC=C)(CO)CCC1)NC
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1csc(n1)NC
• InChI: InChI=1S/C14H23N3OS/c1-3-5-14(11-18)6-4-7-17(10-14)8-12-9-19-13(15-2)16-12/h3,9,18H,1,4-8,10-11H2,2H3,(H,15,16)
• InChIKey: SOJLZFALWFOGLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.051339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25576466
• LogD (pH = 7.4): 1.3704357
• Log P: 1.7096534
• 摩尔折射率: 80.9865 cm^3
• 极化性: 30.666262 Å^3
• 极化表面积: 48.39 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: 3
• 质子供体: 2
• Log P: 1.13
• LOG S: -1.21
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 6