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

• ChemBase编号: 554716
• 分子式: C18H29N3
• 平均质量: 287.44296
• 单一同位素质量: 287.23614794
• SMILES: N1(Cc2cc(ccc2)C)CCN(CC2CNCCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)CC1CCCNC1
• InChI: InChI=1S/C18H29N3/c1-16-4-2-5-17(12-16)14-20-8-10-21(11-9-20)15-18-6-3-7-19-13-18/h2,4-5,12,18-19H,3,6-11,13-15H2,1H3
• InChIKey: MOMVCFZXOCCSNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4460707
• LogD (pH = 7.4): -1.2609159
• Log P: 2.4210992
• 摩尔折射率: 90.5676 cm^3
• 极化性: 35.528633 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: 1.82
• LOG S: -1.84
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 4