1-phenyl-4-[1-(1-phenylpiperidin-4-yl)piperidin-3-yl]piperazine

• ChemBase编号: 352144
• 分子式: C26H36N4
• 平均质量: 404.59084
• 单一同位素质量: 404.29399717
• SMILES: N1(CC(N2CCN(CC2)c2ccccc2)CCC1)C1CCN(CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H36N4/c1-3-8-23(9-4-1)27-16-13-25(14-17-27)30-15-7-12-26(22-30)29-20-18-28(19-21-29)24-10-5-2-6-11-24/h1-6,8-11,25-26H,7,12-22H2
• InChIKey: MAPRHSRCOWJUEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-[1-(1-phenylpiperidin-4-yl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-phenyl-4-[1-(1-phenylpiperidin-4-yl)piperidin-3-yl]piperazine
• 别名: 1'-phenyl-3-(4-phenyl-1-piperazinyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67169404
• LogD (pH = 7.4): 1.9207913
• Log P: 4.3305445
• 摩尔折射率: 127.7166 cm^3
• 极化性: 48.915882 Å^3
• 极化表面积: 12.96 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: 2
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.37
• 极化表面积: 12.96 Å^2
• 可自由旋转的化学键: 4