3-(cyclopropylmethyl)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid

• ChemBase编号: 767081
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(C(=O)O)(CC2CC2)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C15H21N3O3S/c1-16-14-17-11(8-22-14)12(19)18-6-2-5-15(9-18,13(20)21)7-10-3-4-10/h8,10H,2-7,9H2,1H3,(H,16,17)(H,20,21)
• InChIKey: MWFBIWJMTMFXCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2421994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.69111496
• LogD (pH = 7.4): -1.034232
• Log P: 1.9703724
• 摩尔折射率: 84.1106 cm^3
• 极化性: 31.510015 Å^3
• 极化表面积: 82.53 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: 2
• Log P: 0.27
• LOG S: -3.1
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5