1-(1-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine

• ChemBase编号: 742630
• 分子式: C21H35N3
• 平均质量: 329.5227
• 单一同位素质量: 329.28309814
• SMILES: N1(C(C2CCN(Cc3cc(c(cc3)C)C)CC2)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C21H35N3/c1-17-5-6-20(15-18(17)2)16-23-9-7-21(8-10-23)19(3)24-13-11-22(4)12-14-24/h5-6,15,19,21H,7-14,16H2,1-4H3
• InChIKey: BKLPZSAKVBTDKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• 别名: 1-{1-[1-(3,4-dimethylbenzyl)piperidin-4-yl]ethyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7963657
• LogD (pH = 7.4): 0.024449917
• Log P: 3.692587
• 摩尔折射率: 105.4211 cm^3
• 极化性: 40.98797 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: 2.96
• LOG S: -3.12
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4