3-(4-methyl-1,3-thiazol-5-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide

• ChemBase编号: 397859
• 分子式: C18H21F3N4OS
• 平均质量: 398.4457496
• 单一同位素质量: 398.13881697
• SMILES: C(c1cnc(N2CC(NC(=O)CCc3c(ncs3)C)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)CCc1scnc1C
• InChI: InChI=1S/C18H21F3N4OS/c1-12-15(27-11-23-12)5-7-17(26)24-14-3-2-8-25(10-14)16-6-4-13(9-22-16)18(19,20)21/h4,6,9,11,14H,2-3,5,7-8,10H2,1H3,(H,24,26)
• InChIKey: CKQKDYSLRXRMNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.691149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.836493
• LogD (pH = 7.4): 3.021851
• Log P: 3.0248613
• 摩尔折射率: 98.2826 cm^3
• 极化性: 36.08909 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -6.21
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5