2-methyl-4-(2-methylphenyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazine

• ChemBase编号: 746823
• 分子式: C23H32N4
• 平均质量: 364.52698
• 单一同位素质量: 364.26269704
• SMILES: N1(CC(N(CC1)C1CCN(CC1)Cc1ncccc1)C)c1c(C)cccc1
• Canonical SMILES: CC1CN(CCN1C1CCN(CC1)Cc1ccccn1)c1ccccc1C
• InChI: InChI=1S/C23H32N4/c1-19-7-3-4-9-23(19)26-15-16-27(20(2)17-26)22-10-13-25(14-11-22)18-21-8-5-6-12-24-21/h3-9,12,20,22H,10-11,13-18H2,1-2H3
• InChIKey: LDTSFISBNZVSTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(2-methylphenyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazine
• IUPAC传统名: 2-methyl-4-(2-methylphenyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazine
• 别名: 2-methyl-4-(2-methylphenyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20787078
• LogD (pH = 7.4): 1.7868029
• Log P: 3.4734843
• 摩尔折射率: 113.3813 cm^3
• 极化性: 43.82843 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -1.8
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4