1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase编号: 616025
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)CCc2cc(no2)O)CCC1
• Canonical SMILES: Oc1noc(c1)CCC(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H22N4O3/c24-18-11-14(26-22-18)7-8-19(25)23-9-3-4-13(12-23)10-17-20-15-5-1-2-6-16(15)21-17/h1-2,5-6,11,13H,3-4,7-10,12H2,(H,20,21)(H,22,24)
• InChIKey: YCKUIIVCMDHARZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• 别名: 5-{3-[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]-3-oxopropyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 6.151159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6556308
• LogD (pH = 7.4): 0.7173208
• Log P: 1.6174936
• 摩尔折射率: 96.9956 cm^3
• 极化性: 37.879795 Å^3
• 极化表面积: 95.25 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: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.48
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 5