1-(furan-2-ylmethyl)-N-[3-(pyridin-4-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 716352
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C1(C(=O)NCCCc2ccncc2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCCc1ccncc1
• InChI: InChI=1S/C19H25N3O2/c23-19(21-9-1-4-16-7-10-20-11-8-16)17-5-2-12-22(14-17)15-18-6-3-13-24-18/h3,6-8,10-11,13,17H,1-2,4-5,9,12,14-15H2,(H,21,23)
• InChIKey: AYEYZUUGIJGTFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[3-(pyridin-4-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[3-(pyridin-4-yl)propyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[3-(4-pyridinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.253303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2010604
• LogD (pH = 7.4): 0.6477528
• Log P: 1.8606714
• 摩尔折射率: 93.7501 cm^3
• 极化性: 36.304176 Å^3
• 极化表面积: 58.37 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: 1.37
• LOG S: -1.46
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7