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

• ChemBase编号: 383705
• 分子式: C21H35N3
• 平均质量: 329.5227
• 单一同位素质量: 329.28309814
• SMILES: c1(c(c(CN2CCN(CC2)C)cc(c1)C)C)CN1CC(CCC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(C)cc(c1C)CN1CCCC(C1)C
• InChI: InChI=1S/C21H35N3/c1-17-6-5-7-24(14-17)16-21-13-18(2)12-20(19(21)3)15-23-10-8-22(4)9-11-23/h12-13,17H,5-11,14-16H2,1-4H3
• InChIKey: XFROIUOZZLPLOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2557096
• LogD (pH = 7.4): 0.6502004
• Log P: 3.9453406
• 摩尔折射率: 105.8895 cm^3
• 极化性: 40.983143 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: 2.87
• LOG S: -3.05
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4