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

• ChemBase编号: 778169
• 分子式: C18H28ClN3O
• 平均质量: 337.88742
• 单一同位素质量: 337.19209021
• SMILES: N1(CC(NC(=O)CN(CC)CC)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCN(CC(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl)CC
• InChI: InChI=1S/C18H28ClN3O/c1-3-21(4-2)14-18(23)20-17-6-5-11-22(13-17)12-15-7-9-16(19)10-8-15/h7-10,17H,3-6,11-14H2,1-2H3,(H,20,23)
• InChIKey: XTTJFDIWZSHSJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(diethylamino)acetamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-(diethylamino)acetamide
• 别名: N~1~-[1-(4-chlorobenzyl)-3-piperidinyl]-N~2~,N~2~-diethylglycinamide

理论计算性质

JChem

• Acid pKa: 14.980427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3609973
• LogD (pH = 7.4): 1.720546
• Log P: 2.611229
• 摩尔折射率: 96.9365 cm^3
• 极化性: 37.816696 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 4.04
• LOG S: -1.97
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4