1-{4-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 515158
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(CC(N(CC1)C1CCN(C(=O)C)CC1)C)c1c(C)cccc1
• Canonical SMILES: CC1CN(CCN1C1CCN(CC1)C(=O)C)c1ccccc1C
• InChI: InChI=1S/C19H29N3O/c1-15-6-4-5-7-19(15)21-12-13-22(16(2)14-21)18-8-10-20(11-9-18)17(3)23/h4-7,16,18H,8-14H2,1-3H3
• InChIKey: OPCIMPNMRXGMFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-(1-acetylpiperidin-4-yl)-2-methyl-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.77422506
• LogD (pH = 7.4): 0.9746682
• Log P: 2.112106
• 摩尔折射率: 95.719 cm^3
• 极化性: 36.61609 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.31
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2