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

• ChemBase编号: 500353
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2c(OC)cccc2)CCC1)N1CCOCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C21H27N3O3S/c1-26-19-7-3-2-6-18(19)20(25)16-5-4-8-23(14-16)15-17-13-22-21(28-17)24-9-11-27-12-10-24/h2-3,6-7,13,16H,4-5,8-12,14-15H2,1H3
• InChIKey: QVYQVBWMWYQKOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.025097
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1871511
• LogD (pH = 7.4): 2.7920325
• Log P: 3.1052542
• 摩尔折射率: 111.0778 cm^3
• 极化性: 42.434666 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -2.67
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5