3-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 460723
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCN(CC3)C)CCC2)cn(cc1)C(C)(C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C22H36N4O2/c1-22(2,3)26-11-9-19(17-26)21(28)25-10-5-6-18(16-25)7-8-20(27)24-14-12-23(4)13-15-24/h9,11,17-18H,5-8,10,12-16H2,1-4H3
• InChIKey: OTXCWIMZYDPMFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]piperidin-3-yl}propanoyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3355161
• LogD (pH = 7.4): 1.7377013
• Log P: 1.9005216
• 摩尔折射率: 113.5376 cm^3
• 极化性: 43.375187 Å^3
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.04
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 5