4-(5-{[3-(4-tert-butylbenzoyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

• ChemBase编号: 717240
• 分子式: C24H33N3O2S
• 平均质量: 427.60272
• 单一同位素质量: 427.22934831
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)C1CCCN(C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C24H33N3O2S/c1-24(2,3)20-8-6-18(7-9-20)22(28)19-5-4-10-26(16-19)17-21-15-25-23(30-21)27-11-13-29-14-12-27/h6-9,15,19H,4-5,10-14,16-17H2,1-3H3
• InChIKey: LTTFUUJKOWLYKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(4-tert-butylbenzoyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• IUPAC传统名: 4-(5-{[3-(4-tert-butylbenzoyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• 别名: (4-tert-butylphenyl)(1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.598665
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6434143
• LogD (pH = 7.4): 4.343665
• Log P: 4.8079815
• 摩尔折射率: 123.2805 cm^3
• 极化性: 47.18422 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.42
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6