5-{4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl}-1-[2-(dimethylamino)ethyl]piperidin-2-one

• ChemBase编号: 522176
• 分子式: C21H31ClN4O2
• 平均质量: 406.94944
• 单一同位素质量: 406.21355393
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(Cc3cc(Cl)ccc3)CC2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C21H31ClN4O2/c1-23(2)8-11-26-16-18(6-7-20(26)27)21(28)25-12-9-24(10-13-25)15-17-4-3-5-19(22)14-17/h3-5,14,18H,6-13,15-16H2,1-2H3
• InChIKey: LKNKHLQRKUTQGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl}-1-[2-(dimethylamino)ethyl]piperidin-2-one
• IUPAC传统名: 5-{4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl}-1-[2-(dimethylamino)ethyl]piperidin-2-one
• 别名: 5-{[4-(3-chlorobenzyl)-1-piperazinyl]carbonyl}-1-[2-(dimethylamino)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2603807
• LogD (pH = 7.4): 0.1807257
• Log P: 1.3019788
• 摩尔折射率: 112.9437 cm^3
• 极化性: 43.830868 Å^3
• 极化表面积: 47.1 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: 0
• Log P: 3.04
• LOG S: 0.21
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5