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

• ChemBase编号: 555835
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1)N1CCOCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C23H31N3O3S/c1-16-11-19(12-17(2)22(16)28-3)21(27)18-5-4-6-25(14-18)15-20-13-24-23(30-20)26-7-9-29-10-8-26/h11-13,18H,4-10,14-15H2,1-3H3
• InChIKey: MWYPTHZYNVYHFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.7314
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9902058
• LogD (pH = 7.4): 3.6833184
• Log P: 4.132097
• 摩尔折射率: 121.1602 cm^3
• 极化性: 45.95781 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: 4.11
• LOG S: -3.78
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5