N-[2-(3-methylphenoxy)phenyl]-4-(pyrrolidin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 351756
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CCN(CC1)C1CCNC1)Nc1c(Oc2cc(ccc2)C)cccc1
• Canonical SMILES: Cc1cccc(c1)Oc1ccccc1NC(=O)N1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C22H28N4O2/c1-17-5-4-6-19(15-17)28-21-8-3-2-7-20(21)24-22(27)26-13-11-25(12-14-26)18-9-10-23-16-18/h2-8,15,18,23H,9-14,16H2,1H3,(H,24,27)
• InChIKey: UJJCGRIMFUMOEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylphenoxy)phenyl]-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-(3-methylphenoxy)phenyl]-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• 别名: N-[2-(3-methylphenoxy)phenyl]-4-pyrrolidin-3-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.797417
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5085002
• LogD (pH = 7.4): -0.23232636
• Log P: 2.5022116
• 摩尔折射率: 112.0142 cm^3
• 极化性: 42.92533 Å^3
• 极化表面积: 56.84 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: 2
• Log P: 2.75
• LOG S: -4.32
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4