1-(1-cyclobutylpiperidin-3-yl)-4-(2-methoxyphenyl)piperazine

• ChemBase编号: 504642
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(CC(N2CCN(c3c(OC)cccc3)CC2)CCC1)C1CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C1CCC1
• InChI: InChI=1S/C20H31N3O/c1-24-20-10-3-2-9-19(20)22-14-12-21(13-15-22)18-8-5-11-23(16-18)17-6-4-7-17/h2-3,9-10,17-18H,4-8,11-16H2,1H3
• InChIKey: YBMBSPLNWYILNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclobutylpiperidin-3-yl)-4-(2-methoxyphenyl)piperazine
• IUPAC传统名: 1-(1-cyclobutylpiperidin-3-yl)-4-(2-methoxyphenyl)piperazine
• 别名: 1-(1-cyclobutyl-3-piperidinyl)-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36437023
• LogD (pH = 7.4): 0.8966375
• Log P: 3.1650803
• 摩尔折射率: 100.0424 cm^3
• 极化性: 38.81032 Å^3
• 极化表面积: 18.95 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: 2.0
• LOG S: -2.25
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 3