N-(2-phenylethyl)-1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 519904
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1)N1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)N1CCCC1)NCCc1ccccc1
• InChI: InChI=1S/C24H36N4O2/c29-23(25-13-10-20-7-2-1-3-8-20)21-9-6-16-28(19-21)22-11-17-27(18-12-22)24(30)26-14-4-5-15-26/h1-3,7-8,21-22H,4-6,9-19H2,(H,25,29)
• InChIKey: QXAUABNZCHPPBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-phenylethyl)-1-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-phenylethyl)-1'-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.83559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7600644
• LogD (pH = 7.4): -0.46677014
• Log P: 1.6223599
• 摩尔折射率: 120.0359 cm^3
• 极化性: 46.368847 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 2.67
• LOG S: -4.49
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5