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

• ChemBase编号: 313567
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C(=O)CCn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H22FN5O/c1-13-11-21-25(12-13)9-6-18(26)24-7-4-14(5-8-24)19-22-16-3-2-15(20)10-17(16)23-19/h2-3,10-12,14H,4-9H2,1H3,(H,22,23)
• InChIKey: HSXMCGDFPWCTDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.831938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8800957
• LogD (pH = 7.4): 2.0881453
• Log P: 2.0916598
• 摩尔折射率: 107.766 cm^3
• 极化性: 37.67779 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.88
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4