1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 407705
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC=C(C)C)CCC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCCC(C1)(CC=C(C)C)C(=O)O)C
• InChI: InChI=1S/C18H27N3O3S/c1-5-19-17-20-13(4)14(25-17)15(22)21-10-6-8-18(11-21,16(23)24)9-7-12(2)3/h7H,5-6,8-11H2,1-4H3,(H,19,20)(H,23,24)
• InChIKey: AXYXRPFOHWHTCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 1-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4922547
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6554346
• LogD (pH = 7.4): -0.11164378
• Log P: 2.7078547
• 摩尔折射率: 100.86 cm^3
• 极化性: 37.38399 Å^3
• 极化表面积: 82.53 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: 2
• Log P: 2.16
• LOG S: -3.71
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6