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

• ChemBase编号: 599528
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: C(=O)(N1CCC(C(N2CCN(CC2)C)C)CC1)c1ccc(N2CCCC2)cc1
• Canonical SMILES: CC(N1CCN(CC1)C)C1CCN(CC1)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C23H36N4O/c1-19(25-17-15-24(2)16-18-25)20-9-13-27(14-10-20)23(28)21-5-7-22(8-6-21)26-11-3-4-12-26/h5-8,19-20H,3-4,9-18H2,1-2H3
• InChIKey: ULBLEVAMUJESPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-{1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}ethyl)piperazine
• IUPAC传统名: 1-methyl-4-(1-{1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}ethyl)piperazine
• 别名: 1-methyl-4-(1-{1-[4-(1-pyrrolidinyl)benzoyl]-4-piperidinyl}ethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8040498
• LogD (pH = 7.4): 0.61590147
• Log P: 2.536181
• 摩尔折射率: 117.6374 cm^3
• 极化性: 44.63814 Å^3
• 极化表面积: 30.03 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: 1.23
• LOG S: -3.05
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4