1-(furan-2-ylmethyl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 850655
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(C1CCN(Cc2occc2)CC1)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C23H31N3O2/c27-23(20-8-12-25(13-9-20)18-22-7-4-16-28-22)24-11-15-26-14-10-21(17-26)19-5-2-1-3-6-19/h1-7,16,20-21H,8-15,17-18H2,(H,24,27)
• InChIKey: SBBLXMLFUADDDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[2-(3-phenyl-1-pyrrolidinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.611377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2046118
• LogD (pH = 7.4): 0.32032982
• Log P: 2.387952
• 摩尔折射率: 112.2191 cm^3
• 极化性: 43.454292 Å^3
• 极化表面积: 48.72 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: 1
• Log P: 2.09
• LOG S: -3.77
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7