N-propyl-4-[({[1-(pyrrolidin-1-yl)cyclopentyl]methyl}carbamoyl)amino]benzamide

• ChemBase编号: 501240
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(Nc1ccc(C(=O)NCCC)cc1)NCC1(N2CCCC2)CCCC1
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)NC(=O)NCC1(CCCC1)N1CCCC1
• InChI: InChI=1S/C21H32N4O2/c1-2-13-22-19(26)17-7-9-18(10-8-17)24-20(27)23-16-21(11-3-4-12-21)25-14-5-6-15-25/h7-10H,2-6,11-16H2,1H3,(H,22,26)(H2,23,24,27)
• InChIKey: SHLMGUQALWUANL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-4-[({[1-(pyrrolidin-1-yl)cyclopentyl]methyl}carbamoyl)amino]benzamide
• IUPAC传统名: N-propyl-4-[({[1-(pyrrolidin-1-yl)cyclopentyl]methyl}carbamoyl)amino]benzamide
• 别名: N-propyl-4-[({[(1-pyrrolidin-1-ylcyclopentyl)methyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 12.973047
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.6269042
• LogD (pH = 7.4): 0.6599881
• Log P: 2.757646
• 摩尔折射率: 109.605 cm^3
• 极化性: 41.341515 Å^3
• 极化表面积: 73.47 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: 3
• 质子供体: 3
• Log P: 3.23
• LOG S: -4.67
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 7