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

• ChemBase编号: 633569
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C(=O)(N1CCN(CC1)C1CCNC1)Nc1ccc(cc1)OCCCCC
• Canonical SMILES: CCCCCOc1ccc(cc1)NC(=O)N1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C20H32N4O2/c1-2-3-4-15-26-19-7-5-17(6-8-19)22-20(25)24-13-11-23(12-14-24)18-9-10-21-16-18/h5-8,18,21H,2-4,9-16H2,1H3,(H,22,25)
• InChIKey: YGGPCQXVKIGTQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.018329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.91606224
• LogD (pH = 7.4): -0.63597625
• Log P: 2.3664773
• 摩尔折射率: 105.67 cm^3
• 极化性: 40.71213 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.78
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 7