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

• ChemBase编号: 849756
• 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)CCn2nc(cc2)C)CC1
• Canonical SMILES: Cc1ccn(n1)CCC(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H25N5O/c1-14-4-3-5-17-19(14)22-20(21-17)16-7-10-24(11-8-16)18(26)9-13-25-12-6-15(2)23-25/h3-6,12,16H,7-11,13H2,1-2H3,(H,21,22)
• InChIKey: SDEZFSVLVFOWQK-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-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 4-methyl-2-{1-[3-(3-methyl-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): 1.7238067
• LogD (pH = 7.4): 2.0730917
• Log P: 2.080328
• 摩尔折射率: 112.1411 cm^3
• 极化性: 39.785774 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: 2.7
• LOG S: -4.07
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4