2-{2-[(1-cyclopentylpiperidin-3-yl)formamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 399644
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: c1(c(nc(s1)CCNC(=O)C1CN(C2CCCC2)CCC1)C)C(=O)O
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C18H27N3O3S/c1-12-16(18(23)24)25-15(20-12)8-9-19-17(22)13-5-4-10-21(11-13)14-6-2-3-7-14/h13-14H,2-11H2,1H3,(H,19,22)(H,23,24)
• InChIKey: REVILNNYKCQFJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1-cyclopentylpiperidin-3-yl)formamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-{2-[(1-cyclopentylpiperidin-3-yl)formamido]ethyl}-4-methyl-1,3-thiazole-5-carboxylic acid
• 别名: 2-(2-{[(1-cyclopentyl-3-piperidinyl)carbonyl]amino}ethyl)-4-methyl-1,3-thiazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0443637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9266535
• LogD (pH = 7.4): -0.9260105
• Log P: -0.92566687
• 摩尔折射率: 96.8273 cm^3
• 极化性: 37.483963 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: 5
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.93
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6