N-(furan-2-ylmethyl)-3-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propanamide

• ChemBase编号: 526288
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1c(noc1C1CN(CCC(=O)NCc2occc2)CCC1)c1cnccc1
• Canonical SMILES: O=C(NCc1ccco1)CCN1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H23N5O3/c26-18(22-13-17-6-3-11-27-17)7-10-25-9-2-5-16(14-25)20-23-19(24-28-20)15-4-1-8-21-12-15/h1,3-4,6,8,11-12,16H,2,5,7,9-10,13-14H2,(H,22,26)
• InChIKey: YFAPACVJZMBWCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propanamide
• 别名: N-(2-furylmethyl)-3-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.532976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5694783
• LogD (pH = 7.4): 0.13227338
• Log P: 1.6334081
• 摩尔折射率: 114.4477 cm^3
• 极化性: 39.800514 Å^3
• 极化表面积: 97.29 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: 7
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.02
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 7