N-[4-(4-{methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide

• ChemBase编号: 494698
• 分子式: C26H32N4O2S
• 平均质量: 464.62288
• 单一同位素质量: 464.22459728
• SMILES: c1(nc(cs1)C)C(N(C1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)N(C(c1scc(n1)C)C)C)COc1ccccc1
• InChI: InChI=1S/C26H32N4O2S/c1-19-18-33-26(27-19)20(2)29(3)22-13-15-30(16-14-22)23-11-9-21(10-12-23)28-25(31)17-32-24-7-5-4-6-8-24/h4-12,18,20,22H,13-17H2,1-3H3,(H,28,31)
• InChIKey: PFEZYLQKWLWYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
• IUPAC传统名: N-[4-(4-{methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
• 别名: N-[4-(4-{methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}-1-piperidinyl)phenyl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.78916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4100176
• LogD (pH = 7.4): 3.187489
• Log P: 4.0192766
• 摩尔折射率: 134.9962 cm^3
• 极化性: 51.27264 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.96
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8