3-(cyclopropylmethyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 620264
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: C1(C(=O)O)(CN(Cc2c(ncs2)C)CCC1)CC1CC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)Cc1scnc1C)CC1CC1
• InChI: InChI=1S/C15H22N2O2S/c1-11-13(20-10-16-11)8-17-6-2-5-15(9-17,14(18)19)7-12-3-4-12/h10,12H,2-9H2,1H3,(H,18,19)
• InChIKey: NIWMHXZOUKXBRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8005066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4012604
• LogD (pH = 7.4): -0.3974441
• Log P: -0.39562657
• 摩尔折射率: 78.862 cm^3
• 极化性: 30.722227 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -5.09
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5