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

• ChemBase编号: 375984
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(C1CCN(Cc2occc2)CC1)NCCc1ccncc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCc1ccncc1
• InChI: InChI=1S/C18H23N3O2/c22-18(20-10-5-15-3-8-19-9-4-15)16-6-11-21(12-7-16)14-17-2-1-13-23-17/h1-4,8-9,13,16H,5-7,10-12,14H2,(H,20,22)
• InChIKey: HLUHFUMNHGCNJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.193782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.587481
• LogD (pH = 7.4): 0.2979354
• Log P: 1.2601953
• 摩尔折射率: 89.3031 cm^3
• 极化性: 34.462772 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -0.89
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6