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

• ChemBase编号: 328718
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: c1(ncc(s1)CN1CC(C(=O)O)(CC=C)CCC1)N(C)C
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1cnc(s1)N(C)C)C(=O)O
• InChI: InChI=1S/C15H23N3O2S/c1-4-6-15(13(19)20)7-5-8-18(11-15)10-12-9-16-14(21-12)17(2)3/h4,9H,1,5-8,10-11H2,2-3H3,(H,19,20)
• InChIKey: XEWMCROAEKNJHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.560709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13551491
• LogD (pH = 7.4): 0.13332666
• Log P: 0.1381635
• 摩尔折射率: 85.4701 cm^3
• 极化性: 32.423065 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: 1.43
• LOG S: -4.75
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6