N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 336915
• 分子式: C19H22N6O2S
• 平均质量: 398.48198
• 单一同位素质量: 398.15249497
• SMILES: c1(nnc(o1)CCC(=O)NCC1CN(c2ncccn2)CCC1)c1cscc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1cscc1)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H22N6O2S/c26-16(4-5-17-23-24-18(27-17)15-6-10-28-13-15)22-11-14-3-1-9-25(12-14)19-20-7-2-8-21-19/h2,6-8,10,13-14H,1,3-5,9,11-12H2,(H,22,26)
• InChIKey: FJRQIKYSFZCKMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}-3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.968564
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.297682
• LogD (pH = 7.4): 1.2998899
• Log P: 1.2999182
• 摩尔折射率: 118.523 cm^3
• 极化性: 40.436985 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 0.21
• LOG S: -5.5
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 7