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

• ChemBase编号: 603422
• 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)C(Cn2nccc2)C)CC1
• Canonical SMILES: CC(C(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2)Cn1cccn1
• InChI: InChI=1S/C20H25N5O/c1-14-5-3-6-17-18(14)23-19(22-17)16-7-11-24(12-8-16)20(26)15(2)13-25-10-4-9-21-25/h3-6,9-10,15-16H,7-8,11-13H2,1-2H3,(H,22,23)
• InChIKey: LPAULNOGVIECAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(pyrazol-1-yl)propan-1-one
• 别名: 4-methyl-2-{1-[2-methyl-3-(1H-pyrazol-1-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): 2.1363635
• LogD (pH = 7.4): 2.4847198
• Log P: 2.491944
• 摩尔折射率: 112.1241 cm^3
• 极化性: 39.867126 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: 2.59
• LOG S: -3.97
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4