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

• ChemBase编号: 327026
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CCc2cn(nc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)cccc2C)CCc1cnn(c1)C
• InChI: InChI=1S/C20H25N5O/c1-14-4-3-5-17-19(14)23-20(22-17)16-8-10-25(11-9-16)18(26)7-6-15-12-21-24(2)13-15/h3-5,12-13,16H,6-11H2,1-2H3,(H,22,23)
• InChIKey: RZQCDENGZGWZCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 4-methyl-2-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4-piperidinyl}-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): 1.9607291
• LogD (pH = 7.4): 2.3090546
• Log P: 2.316279
• 摩尔折射率: 112.6742 cm^3
• 极化性: 39.78395 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: 2.15
• LOG S: -3.6
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4