N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 372724
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1c(noc1CCC(=O)N[C@H]1[C@H](O)CNCC1)c1ccncc1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C15H19N5O3/c21-12-9-17-8-5-11(12)18-13(22)1-2-14-19-15(20-23-14)10-3-6-16-7-4-10/h3-4,6-7,11-12,17,21H,1-2,5,8-9H2,(H,18,22)/t11-,12-/m1/s1
• InChIKey: YXMXZVNEVYNTMO-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.136638
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.975416
• LogD (pH = 7.4): -2.7098904
• Log P: -0.7159602
• 摩尔折射率: 93.2347 cm^3
• 极化性: 32.22339 Å^3
• 极化表面积: 113.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.83
• LOG S: -2.12
• 极化表面积: 113.17 Å^2
• 可自由旋转的化学键: 5