N-(2-oxopyrrolidin-3-yl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 785878
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: C(=O)(NC1C(=O)NCC1)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)NC1CCNC1=O
• InChI: InChI=1S/C24H36N4O2/c29-23(26-22-8-13-25-24(22)30)20-9-17-28(18-10-20)21-11-15-27(16-12-21)14-4-7-19-5-2-1-3-6-19/h1-3,5-6,20-22H,4,7-18H2,(H,25,30)(H,26,29)
• InChIKey: AWQRSAZZSUJWBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxopyrrolidin-3-yl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(2-oxopyrrolidin-3-yl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-(2-oxopyrrolidin-3-yl)-1'-(3-phenylpropyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.787586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3310437
• LogD (pH = 7.4): -1.8134124
• Log P: 1.1596305
• 摩尔折射率: 119.9538 cm^3
• 极化性: 46.68501 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -3.21
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7