1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-[(3-methylphenyl)methyl]piperazine

• ChemBase编号: 649887
• 分子式: C21H35N3
• 平均质量: 329.5227
• 单一同位素质量: 329.28309814
• SMILES: N1(CC(CN2CCCC2)(C)C)CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C21H35N3/c1-19-7-6-8-20(15-19)16-22-11-13-24(14-12-22)18-21(2,3)17-23-9-4-5-10-23/h6-8,15H,4-5,9-14,16-18H2,1-3H3
• InChIKey: JVVXPIUCLMSWCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-[(3-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-4-[(3-methylphenyl)methyl]piperazine
• 别名: 1-[2,2-dimethyl-3-(1-pyrrolidinyl)propyl]-4-(3-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.261518
• LogD (pH = 7.4): 0.4102101
• Log P: 3.7312605
• 摩尔折射率: 104.8768 cm^3
• 极化性: 41.06893 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.29
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6