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

• ChemBase编号: 432103
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: n1c(noc1)CN1CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1nocn1)NCc1ccccn1
• InChI: InChI=1S/C21H23N5O3/c27-21(23-13-17-5-1-2-9-22-17)16-4-3-6-19(12-16)29-18-7-10-26(11-8-18)14-20-24-15-28-25-20/h1-6,9,12,15,18H,7-8,10-11,13-14H2,(H,23,27)
• InChIKey: DLAWQKBWFPNWFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.435024
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0381252
• LogD (pH = 7.4): 1.4538982
• Log P: 1.4625198
• 摩尔折射率: 108.6203 cm^3
• 极化性: 40.94199 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: 0.91
• LOG S: -1.54
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 7