4-(4-methylpiperazin-1-yl)-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pentan-1-one

• ChemBase编号: 711463
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)CCC(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(CCC(=O)N1CCC(CC1)c1nccn1C(C)C)C
• InChI: InChI=1S/C21H37N5O/c1-17(2)26-12-9-22-21(26)19-7-10-25(11-8-19)20(27)6-5-18(3)24-15-13-23(4)14-16-24/h9,12,17-19H,5-8,10-11,13-16H2,1-4H3
• InChIKey: GRQKPFATEYCMCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pentan-1-one
• IUPAC传统名: 1-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one
• 别名: 1-{4-[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]-1-methyl-4-oxobutyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3630865
• LogD (pH = 7.4): -0.03303283
• Log P: 1.3692868
• 摩尔折射率: 110.8674 cm^3
• 极化性: 43.013184 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.62
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6