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

• ChemBase编号: 437735
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(C(=O)CCCc2c[nH]nc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c(n1C)cccc2)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H25N5O/c1-24-18-7-3-2-6-17(18)23-20(24)16-9-11-25(12-10-16)19(26)8-4-5-15-13-21-22-14-15/h2-3,6-7,13-14,16H,4-5,8-12H2,1H3,(H,21,22)
• InChIKey: YWIQOSQSSWAOEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1872306
• LogD (pH = 7.4): 2.3449528
• Log P: 2.3474262
• 摩尔折射率: 101.9147 cm^3
• 极化性: 39.86284 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.08
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5