4-cyclopentyl-N-{3-[(2-methylpropyl)carbamoyl]phenyl}piperazine-1-carboxamide

• ChemBase编号: 835755
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N1CCN(CC1)C1CCCC1)Nc1cc(C(=O)NCC(C)C)ccc1
• Canonical SMILES: CC(CNC(=O)c1cccc(c1)NC(=O)N1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C21H32N4O2/c1-16(2)15-22-20(26)17-6-5-7-18(14-17)23-21(27)25-12-10-24(11-13-25)19-8-3-4-9-19/h5-7,14,16,19H,3-4,8-13,15H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: VTYITHZVHLCLEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-{3-[(2-methylpropyl)carbamoyl]phenyl}piperazine-1-carboxamide
• IUPAC传统名: 4-cyclopentyl-N-{3-[(2-methylpropyl)carbamoyl]phenyl}piperazine-1-carboxamide
• 别名: 4-cyclopentyl-N-{3-[(isobutylamino)carbonyl]phenyl}piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.042123
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3977824
• LogD (pH = 7.4): 2.159542
• Log P: 2.8452039
• 摩尔折射率: 109.5737 cm^3
• 极化性: 41.341625 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 2.69
• LOG S: -4.21
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5