N,N-dimethyl-4-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-4-oxobutanamide

• ChemBase编号: 630875
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)CCC(=O)N(C)C)CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C18H27N3O2/c1-15-5-4-6-16(13-15)14-20-9-11-21(12-10-20)18(23)8-7-17(22)19(2)3/h4-6,13H,7-12,14H2,1-3H3
• InChIKey: PRTWXTLXGUIGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-4-oxobutanamide
• IUPAC传统名: N,N-dimethyl-4-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-4-oxobutanamide
• 别名: N,N-dimethyl-4-[4-(3-methylbenzyl)piperazin-1-yl]-4-oxobutanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6996605
• LogD (pH = 7.4): 0.76857513
• Log P: 0.9673501
• 摩尔折射率: 92.4721 cm^3
• 极化性: 35.5605 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.43
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5