1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one

• ChemBase编号: 664693
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CCc2c(onc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)CCc1c(C)onc1C
• InChI: InChI=1S/C20H24N4O2/c1-13-16(14(2)26-23-13)9-10-19(25)24-11-5-6-15(12-24)20-21-17-7-3-4-8-18(17)22-20/h3-4,7-8,15H,5-6,9-12H2,1-2H3,(H,21,22)
• InChIKey: XEWVYMHSPGQTNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• 别名: 2-{1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.7275305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.027748
• LogD (pH = 7.4): 2.223134
• Log P: 2.2263818
• 摩尔折射率: 99.7588 cm^3
• 极化性: 38.952858 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.96
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4