methyl 4-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}carbamoyl)butanoate

• ChemBase编号: 428535
• 分子式: C17H22F3N3O3
• 平均质量: 373.3700896
• 单一同位素质量: 373.16132624
• SMILES: C(c1cnc(N2CC(NC(=O)CCCC(=O)OC)CCC2)cc1)(F)(F)F
• Canonical SMILES: COC(=O)CCCC(=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H22F3N3O3/c1-26-16(25)6-2-5-15(24)22-13-4-3-9-23(11-13)14-8-7-12(10-21-14)17(18,19)20/h7-8,10,13H,2-6,9,11H2,1H3,(H,22,24)
• InChIKey: BTRVIQAFVJVTKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}carbamoyl)butanoate
• IUPAC传统名: methyl 4-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}carbamoyl)butanoate
• 别名: methyl 5-oxo-5-({1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}amino)pentanoate

理论计算性质

JChem

• Acid pKa: 13.835501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0506408
• LogD (pH = 7.4): 2.23567
• Log P: 2.238676
• 摩尔折射率: 89.4851 cm^3
• 极化性: 33.304874 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.6
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6