2-[4-({2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)piperazin-1-yl]acetamide

• ChemBase编号: 693878
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: c1(c(c(CN2CCN(CC(=O)N)CC2)cc(c1)C)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1cc(C)cc(c1C)CN1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C22H36N4O/c1-17-4-6-24(7-5-17)14-20-12-18(2)13-21(19(20)3)15-25-8-10-26(11-9-25)16-22(23)27/h12-13,17H,4-11,14-16H2,1-3H3,(H2,23,27)
• InChIKey: QOOQKOWMFYXWFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)piperazin-1-yl]acetamide
• IUPAC传统名: 2-[4-({2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)piperazin-1-yl]acetamide
• 别名: 2-(4-{2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]benzyl}piperazin-1-yl)acetamide

理论计算性质

JChem

• 极化性: 43.980824 Å^3
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.081745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.844439
• LogD (pH = 7.4): 0.042807553
• Log P: 2.5384276
• 摩尔折射率: 113.8733 cm^3

Provided by Chembridge

• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.54