1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 465160
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c12n(c(c(n1)C)CN1CC(C(=O)O)(CC=C)CCC1)ccs2
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1c(C)nc2n1ccs2)C(=O)O
• InChI: InChI=1S/C16H21N3O2S/c1-3-5-16(14(20)21)6-4-7-18(11-16)10-13-12(2)17-15-19(13)8-9-22-15/h3,8-9H,1,4-7,10-11H2,2H3,(H,20,21)
• InChIKey: SSUMVJJVPVCUTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• Log P: 3.63
• LOG S: -6.7
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 98.4991 cm^3
• 极化性: 33.238293 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.051144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5802285
• LogD (pH = 7.4): -0.5781592
• Log P: -0.5713014