N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(4-ethylpiperazin-1-yl)acetamide

• ChemBase编号: 777660
• 分子式: C20H31ClN4O
• 平均质量: 378.93934
• 单一同位素质量: 378.21863931
• SMILES: N1(CC(NC(=O)CN2CCN(CC2)CC)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H31ClN4O/c1-2-23-10-12-24(13-11-23)16-20(26)22-19-4-3-9-25(15-19)14-17-5-7-18(21)8-6-17/h5-8,19H,2-4,9-16H2,1H3,(H,22,26)
• InChIKey: XBHBWXCJKIAGTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(4-ethylpiperazin-1-yl)acetamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(4-ethylpiperazin-1-yl)acetamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-2-(4-ethyl-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.989735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9567064
• LogD (pH = 7.4): 1.2789342
• Log P: 2.1015406
• 摩尔折射率: 108.238 cm^3
• 极化性: 42.298344 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -1.1
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5