N-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-2-(1,4-dimethylpiperazin-2-yl)acetamide

• ChemBase编号: 427430
• 分子式: C20H31ClN4O
• 平均质量: 378.93934
• 单一同位素质量: 378.21863931
• SMILES: N1(C(CC(=O)NC2CCN(Cc3c(Cl)cccc3)CC2)CN(CC1)C)C
• Canonical SMILES: CN1CCN(C(C1)CC(=O)NC1CCN(CC1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C20H31ClN4O/c1-23-11-12-24(2)18(15-23)13-20(26)22-17-7-9-25(10-8-17)14-16-5-3-4-6-19(16)21/h3-6,17-18H,7-15H2,1-2H3,(H,22,26)
• InChIKey: IAFQJLUBMIKJGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-2-(1,4-dimethylpiperazin-2-yl)acetamide
• IUPAC传统名: N-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-2-(1,4-dimethylpiperazin-2-yl)acetamide
• 别名: N-[1-(2-chlorobenzyl)piperidin-4-yl]-2-(1,4-dimethylpiperazin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.262491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4916446
• LogD (pH = 7.4): -0.056527052
• Log P: 1.5841095
• 摩尔折射率: 108.0798 cm^3
• 极化性: 42.30295 Å^3
• 极化表面积: 38.82 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.77
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5