3-[3-(propan-2-yloxy)benzoyl]-1-(1,3-thiazole-5-carbonyl)piperidine

• ChemBase编号: 313431
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(=O)c2scnc2)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1cncs1)C
• InChI: InChI=1S/C19H22N2O3S/c1-13(2)24-16-7-3-5-14(9-16)18(22)15-6-4-8-21(11-15)19(23)17-10-20-12-25-17/h3,5,7,9-10,12-13,15H,4,6,8,11H2,1-2H3
• InChIKey: WTOCZPRMQCQSOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(propan-2-yloxy)benzoyl]-1-(1,3-thiazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(3-isopropoxybenzoyl)-1-(1,3-thiazole-5-carbonyl)piperidine
• 别名: (3-isopropoxyphenyl)[1-(1,3-thiazol-5-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.242128
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.661435
• LogD (pH = 7.4): 2.6614392
• Log P: 2.6614394
• 摩尔折射率: 97.5979 cm^3
• 极化性: 37.148167 Å^3
• 极化表面积: 59.5 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: 0
• Log P: 2.74
• LOG S: -4.04
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4