N-{2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethyl}furan-2-carboxamide

• ChemBase编号: 422498
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C(=O)NCCC2CN(Cc3ccncc3)CCC2)occc1
• Canonical SMILES: O=C(c1ccco1)NCCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C18H23N3O2/c22-18(17-4-2-12-23-17)20-10-7-15-3-1-11-21(13-15)14-16-5-8-19-9-6-16/h2,4-6,8-9,12,15H,1,3,7,10-11,13-14H2,(H,20,22)
• InChIKey: YACGVEASPRYLOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethyl}furan-2-carboxamide
• IUPAC传统名: N-{2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethyl}furan-2-carboxamide
• 别名: N-{2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.030103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5586941
• LogD (pH = 7.4): 0.1093677
• Log P: 1.5465851
• 摩尔折射率: 89.7498 cm^3
• 极化性: 34.254314 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: 1.29
• LOG S: -1.29
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6