1-(1-cyclopentylpiperidin-3-yl)-4-(2-methylphenyl)piperazine

• ChemBase编号: 592305
• 分子式: C21H33N3
• 平均质量: 327.50682
• 单一同位素质量: 327.26744807
• SMILES: N1(CC(N2CCN(c3c(C)cccc3)CC2)CCC1)C1CCCC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C21H33N3/c1-18-7-2-5-11-21(18)23-15-13-22(14-16-23)20-10-6-12-24(17-20)19-8-3-4-9-19/h2,5,7,11,19-20H,3-4,6,8-10,12-17H2,1H3
• InChIKey: KGZNAOHDVRKGAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopentylpiperidin-3-yl)-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-(1-cyclopentylpiperidin-3-yl)-4-(2-methylphenyl)piperazine
• 别名: 1-(1-cyclopentyl-3-piperidinyl)-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6323172
• LogD (pH = 7.4): 1.596991
• Log P: 4.2807417
• 摩尔折射率: 103.2214 cm^3
• 极化性: 39.929256 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.38
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3