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

• ChemBase编号: 854768
• 分子式: C29H30N4O2S
• 平均质量: 498.6391
• 单一同位素质量: 498.20894722
• SMILES: n1c(scc1CNC1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCc1csc(n1)c1ccccc1)COc1ccccc1
• InChI: InChI=1S/C29H30N4O2S/c34-28(20-35-27-9-5-2-6-10-27)31-24-11-13-26(14-12-24)33-17-15-23(16-18-33)30-19-25-21-36-29(32-25)22-7-3-1-4-8-22/h1-14,21,23,30H,15-20H2,(H,31,34)
• InChIKey: NSJQVKMIOYSDKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.789167
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2247715
• LogD (pH = 7.4): 3.9292266
• Log P: 4.9691696
• 摩尔折射率: 155.8685 cm^3
• 极化性: 56.116985 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.66
• LOG S: -7.19
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 9