1-[1-(1-ethylpiperidin-4-yl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine

• ChemBase编号: 516232
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: N1(CC(N2CCN(c3c(OC)cccc3)CC2)CCC1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C23H38N4O/c1-3-24-13-10-20(11-14-24)27-12-6-7-21(19-27)25-15-17-26(18-16-25)22-8-4-5-9-23(22)28-2/h4-5,8-9,20-21H,3,6-7,10-19H2,1-2H3
• InChIKey: ZNMJCYUGJJLKHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-ethylpiperidin-4-yl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
• IUPAC传统名: 1-[1-(1-ethylpiperidin-4-yl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
• 别名: 1'-ethyl-3-[4-(2-methoxyphenyl)-1-piperazinyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1674142
• LogD (pH = 7.4): -0.40006846
• Log P: 2.638561
• 摩尔折射率: 118.4299 cm^3
• 极化性: 45.868946 Å^3
• 极化表面积: 22.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -1.43
• 极化表面积: 22.19 Å^2
• 可自由旋转的化学键: 3