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

• ChemBase编号: 702298
• 分子式: C29H31N5OS
• 平均质量: 497.65434
• 单一同位素质量: 497.22493164
• SMILES: c1(c(scn1)CNC1CCN(c2ccc(CC(=O)NCc3ncccc3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCc1scnc1c1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C29H31N5OS/c35-28(32-19-25-8-4-5-15-30-25)18-22-9-11-26(12-10-22)34-16-13-24(14-17-34)31-20-27-29(33-21-36-27)23-6-2-1-3-7-23/h1-12,15,21,24,31H,13-14,16-20H2,(H,32,35)
• InChIKey: KMFZNYLXJMVRGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.294854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7683085
• LogD (pH = 7.4): 2.0987754
• Log P: 3.9165833
• 摩尔折射率: 144.9723 cm^3
• 极化性: 57.08127 Å^3
• 极化表面积: 70.15 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: 2.91
• LOG S: -6.52
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 9