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

• ChemBase编号: 667170
• 分子式: C22H37N3
• 平均质量: 343.54928
• 单一同位素质量: 343.2987482
• SMILES: c1(c(c(CN2CCC(CC2)C)cc(c1)C)C)CN1CC(N(CC1)C)C
• Canonical SMILES: CC1CCN(CC1)Cc1cc(C)cc(c1C)CN1CCN(C(C1)C)C
• InChI: InChI=1S/C22H37N3/c1-17-6-8-24(9-7-17)15-21-12-18(2)13-22(20(21)4)16-25-11-10-23(5)19(3)14-25/h12-13,17,19H,6-11,14-16H2,1-5H3
• InChIKey: ZMIRHZXAXZAZEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1036959
• LogD (pH = 7.4): 0.84731466
• Log P: 4.283962
• 摩尔折射率: 110.3853 cm^3
• 极化性: 42.82991 Å^3
• 极化表面积: 9.72 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: 3.36
• LOG S: -3.57
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4