1-ethyl-4-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)piperazine

• ChemBase编号: 445271
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: C(=O)(N1CCN(CC1)CC)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H40N4O/c1-3-26-16-18-29(19-17-26)25(30)22-8-14-28(15-9-22)24-10-12-27(13-11-24)20-23-7-5-4-6-21(23)2/h4-7,22,24H,3,8-20H2,1-2H3
• InChIKey: BQAWTZREXHKIAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)piperazine
• IUPAC传统名: 1-ethyl-4-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)piperazine
• 别名: 4-[(4-ethyl-1-piperazinyl)carbonyl]-1'-(2-methylbenzyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.62709
• LogD (pH = 7.4): -0.6062229
• Log P: 2.3723178
• 摩尔折射率: 125.8892 cm^3
• 极化性: 48.86471 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -0.86
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4