3-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidine-3-carbonyl}pyridine

• ChemBase编号: 715359
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C19H23N3O2S/c1-12(2)18-21-13(3)17(25-18)19(24)22-9-5-7-15(11-22)16(23)14-6-4-8-20-10-14/h4,6,8,10,12,15H,5,7,9,11H2,1-3H3
• InChIKey: JYWUEJMJJLFNFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidine-3-carbonyl}pyridine
• IUPAC传统名: 3-[1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-3-carbonyl]pyridine
• 别名: {1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}(3-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.843542
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3184257
• LogD (pH = 7.4): 2.3259156
• Log P: 2.3260121
• 摩尔折射率: 98.044 cm^3
• 极化性: 37.24874 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.99
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4