4-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]oxy}-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 714093
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: n1c(noc1)CN1CCC(Oc2ccc(C(=O)NCc3ccncc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1nocn1)NCc1ccncc1
• InChI: InChI=1S/C21H23N5O3/c27-21(23-13-16-5-9-22-10-6-16)17-1-3-18(4-2-17)29-19-7-11-26(12-8-19)14-20-24-15-28-25-20/h1-6,9-10,15,19H,7-8,11-14H2,(H,23,27)
• InChIKey: VNRSGJOSHLRKSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.996096
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.77180445
• LogD (pH = 7.4): 1.2929169
• Log P: 1.3034092
• 摩尔折射率: 109.1425 cm^3
• 极化性: 40.940323 Å^3
• 极化表面积: 93.38 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: 1.44
• LOG S: -2.0
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 7