N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 365811
• 分子式: C22H29N3O4S
• 平均质量: 431.54836
• 单一同位素质量: 431.18787742
• SMILES: c1(nc(sc1C)C)C(NC(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NC(c1nc(sc1C)C)C
• InChI: InChI=1S/C22H29N3O4S/c1-14(21-15(2)30-16(3)24-21)23-22(27)17-5-7-18(8-6-17)29-19-9-11-25(12-10-19)20(26)13-28-4/h5-8,14,19H,9-13H2,1-4H3,(H,23,27)
• InChIKey: WUJJBHOPWIYDJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.9584465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7685812
• LogD (pH = 7.4): 1.7718555
• Log P: 1.7718974
• 摩尔折射率: 115.9617 cm^3
• 极化性: 44.362267 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -4.74
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6