N-[(1R,3S)-3-[(4-chlorophenyl)carbamoyl]cyclopentyl]-4-methylpiperazine-1-carboxamide

• ChemBase编号: 816620
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: C(=O)(N1CCN(CC1)C)N[C@H]1C[C@@H](C(=O)Nc2ccc(Cl)cc2)CC1
• Canonical SMILES: CN1CCN(CC1)C(=O)N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C18H25ClN4O2/c1-22-8-10-23(11-9-22)18(25)21-16-5-2-13(12-16)17(24)20-15-6-3-14(19)4-7-15/h3-4,6-7,13,16H,2,5,8-12H2,1H3,(H,20,24)(H,21,25)/t13-,16+/m0/s1
• InChIKey: MRVNHHKUCILEPN-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-[(4-chlorophenyl)carbamoyl]cyclopentyl]-4-methylpiperazine-1-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-[(4-chlorophenyl)carbamoyl]cyclopentyl]-4-methylpiperazine-1-carboxamide
• 别名: N-((1R*,3S*)-3-{[(4-chlorophenyl)amino]carbonyl}cyclopentyl)-4-methyl-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.911287
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.24041001
• LogD (pH = 7.4): 1.61844
• Log P: 1.7701069
• 摩尔折射率: 99.618 cm^3
• 极化性: 37.92564 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.74
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3