2-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}pyrrolidine-1-carboxamide

• ChemBase编号: 706651
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: N1(C(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)CCC1)C(=O)N
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)C1CCCN1C(=O)N
• InChI: InChI=1S/C17H23ClN4O2/c18-14-5-3-13(4-6-14)12-20-8-10-21(11-9-20)16(23)15-2-1-7-22(15)17(19)24/h3-6,15H,1-2,7-12H2,(H2,19,24)
• InChIKey: LUMBPDXZJTVKBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}pyrrolidine-1-carboxamide
• IUPAC传统名: 2-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}pyrrolidine-1-carboxamide
• 别名: 2-{[4-(4-chlorobenzyl)-1-piperazinyl]carbonyl}-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.808048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3340137
• LogD (pH = 7.4): 0.9761127
• Log P: 0.9953022
• 摩尔折射率: 93.39 cm^3
• 极化性: 36.100887 Å^3
• 极化表面积: 69.88 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: 1
• Log P: 0.03
• LOG S: -3.09
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 3