1-ethyl-4-{4-[4-(4-phenylpiperidin-1-yl)piperidin-1-yl]benzoyl}piperazine

• ChemBase编号: 647703
• 分子式: C29H40N4O
• 平均质量: 460.6541
• 单一同位素质量: 460.32021192
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(N3CCC(CC3)c3ccccc3)CC2)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H40N4O/c1-2-30-20-22-33(23-21-30)29(34)26-8-10-27(11-9-26)32-18-14-28(15-19-32)31-16-12-25(13-17-31)24-6-4-3-5-7-24/h3-11,25,28H,2,12-23H2,1H3
• InChIKey: ZQXJNXRSVPMHHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2339505
• LogD (pH = 7.4): 1.3681661
• Log P: 3.8812048
• 摩尔折射率: 142.3938 cm^3
• 极化性: 54.177105 Å^3
• 极化表面积: 30.03 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: 3
• 质子供体: 0
• Log P: 4.91
• LOG S: -4.93
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4