2-phenoxy-N-[4-(4-{[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 641701
• 分子式: C29H30N4O2S
• 平均质量: 498.6391
• 单一同位素质量: 498.20894722
• SMILES: c1(c(scn1)CNC1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCc1scnc1c1ccccc1)COc1ccccc1
• InChI: InChI=1S/C29H30N4O2S/c34-28(20-35-26-9-5-2-6-10-26)32-24-11-13-25(14-12-24)33-17-15-23(16-18-33)30-19-27-29(31-21-36-27)22-7-3-1-4-8-22/h1-14,21,23,30H,15-20H2,(H,32,34)
• InChIKey: ZHTRFSNEDWMDOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-[4-(4-{[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-phenoxy-N-[4-(4-{[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-phenoxy-N-[4-(4-{[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.9033041
• LogD (pH = 7.4): 3.2109354
• Log P: 5.028443
• 摩尔折射率: 145.8374 cm^3
• 极化性: 56.801243 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: false
• Acid pKa: 12.789268
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 4.36
• LOG S: -6.75
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4