1-[(3-methylphenyl)methyl]-4-(pyrrolidin-3-ylmethyl)piperazine

• ChemBase编号: 614532
• 分子式: C17H27N3
• 平均质量: 273.41638
• 单一同位素质量: 273.22049788
• SMILES: N1(Cc2cc(ccc2)C)CCN(CC2CNCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)CC1CNCC1
• InChI: InChI=1S/C17H27N3/c1-15-3-2-4-16(11-15)13-19-7-9-20(10-8-19)14-17-5-6-18-12-17/h2-4,11,17-18H,5-10,12-14H2,1H3
• InChIKey: ZNGJVWZAWQMARB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-(pyrrolidin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-(pyrrolidin-3-ylmethyl)piperazine
• 别名: 1-(3-methylbenzyl)-4-(3-pyrrolidinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.8987248
• LogD (pH = 7.4): -2.0489507
• Log P: 1.9765306
• 摩尔折射率: 85.9666 cm^3
• 极化性: 33.681927 Å^3
• 极化表面积: 18.51 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: 1
• Log P: 1.25
• LOG S: -1.25
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 4