3-(4-methylpiperazin-1-yl)-N-(4-phenoxyphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 384341
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CC(N2CCN(CC2)C)CC1)Nc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)C(=O)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-24-13-15-25(16-14-24)19-11-12-26(17-19)22(27)23-18-7-9-21(10-8-18)28-20-5-3-2-4-6-20/h2-10,19H,11-17H2,1H3,(H,23,27)
• InChIKey: BJRAICLKMLLOKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylpiperazin-1-yl)-N-(4-phenoxyphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(4-methylpiperazin-1-yl)-N-(4-phenoxyphenyl)pyrrolidine-1-carboxamide
• 别名: 3-(4-methylpiperazin-1-yl)-N-(4-phenoxyphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.87949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.017609065
• LogD (pH = 7.4): 1.7921176
• Log P: 2.639016
• 摩尔折射率: 112.2677 cm^3
• 极化性: 43.00111 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.26
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4