3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 583919
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CCc2cc(no2)Cl)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)cccc2C)CCc1onc(c1)Cl
• InChI: InChI=1S/C19H21ClN4O2/c1-12-3-2-4-15-18(12)22-19(21-15)13-7-9-24(10-8-13)17(25)6-5-14-11-16(20)23-26-14/h2-4,11,13H,5-10H2,1H3,(H,21,22)
• InChIKey: KXRQETYJZXYIRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4858332
• LogD (pH = 7.4): 2.8340569
• Log P: 2.8412797
• 摩尔折射率: 101.1104 cm^3
• 极化性: 39.157238 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: 2.66
• LOG S: -4.19
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4