N-cyclopentyl-4-[4-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)piperidin-1-yl]benzamide

• ChemBase编号: 846337
• 分子式: C23H33N5OS
• 平均质量: 427.60602
• 单一同位素质量: 427.2405817
• SMILES: c1(n(ccn1)C)SCCNC1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCSc1nccn1C)NC1CCCC1
• InChI: InChI=1S/C23H33N5OS/c1-27-16-12-25-23(27)30-17-13-24-19-10-14-28(15-11-19)21-8-6-18(7-9-21)22(29)26-20-4-2-3-5-20/h6-9,12,16,19-20,24H,2-5,10-11,13-15,17H2,1H3,(H,26,29)
• InChIKey: VDXGWMIYHVPQSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.793376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1754544
• LogD (pH = 7.4): 0.9816198
• Log P: 3.1137748
• 摩尔折射率: 125.4072 cm^3
• 极化性: 47.701725 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 3.04
• LOG S: -6.38
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 8