1-{1-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]ethyl}-4-methylpiperazine

• ChemBase编号: 789136
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: c1(C(=O)N2CCC(C(N3CCN(CC3)C)C)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1ccn(c1)C(C)(C)C)C
• InChI: InChI=1S/C21H36N4O/c1-17(23-14-12-22(5)13-15-23)18-6-9-24(10-7-18)20(26)19-8-11-25(16-19)21(2,3)4/h8,11,16-18H,6-7,9-10,12-15H2,1-5H3
• InChIKey: VMKNYCBDVZAUPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9547703
• LogD (pH = 7.4): 0.45965093
• Log P: 2.3798594
• 摩尔折射率: 109.1289 cm^3
• 极化性: 41.855755 Å^3
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.63
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 4