N-benzyl-2-{4-[4-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)piperidin-1-yl]phenyl}acetamide

• ChemBase编号: 604800
• 分子式: C26H33N5OS
• 平均质量: 463.63812
• 单一同位素质量: 463.2405817
• SMILES: c1(n(ccn1)C)SCCNC1CCN(c2ccc(CC(=O)NCc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCCSc1nccn1C)NCc1ccccc1
• InChI: InChI=1S/C26H33N5OS/c1-30-17-13-28-26(30)33-18-14-27-23-11-15-31(16-12-23)24-9-7-21(8-10-24)19-25(32)29-20-22-5-3-2-4-6-22/h2-10,13,17,23,27H,11-12,14-16,18-20H2,1H3,(H,29,32)
• InChIKey: VYBQGXVRORSBKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-{4-[4-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)piperidin-1-yl]phenyl}acetamide
• IUPAC传统名: N-benzyl-2-{4-[4-({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}amino)piperidin-1-yl]phenyl}acetamide
• 别名: N-benzyl-2-{4-[4-({2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}amino)-1-piperidinyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.764982
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1643015
• LogD (pH = 7.4): 1.3314235
• Log P: 3.4637113
• 摩尔折射率: 137.658 cm^3
• 极化性: 52.725258 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -6.45
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 10