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

• ChemBase编号: 674789
• 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)C1CN(C(=O)CCn2nc(cc2)C)CCC1
• Canonical SMILES: Cc1ccn(n1)CCC(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H25N5O/c1-14-5-3-7-17-19(14)22-20(21-17)16-6-4-10-24(13-16)18(26)9-12-25-11-8-15(2)23-25/h3,5,7-8,11,16H,4,6,9-10,12-13H2,1-2H3,(H,21,22)
• InChIKey: CACDDXJGROFADX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(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-[3-(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]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8934289
• LogD (pH = 7.4): 2.2294161
• Log P: 2.2362356
• 摩尔折射率: 111.9871 cm^3
• 极化性: 39.785698 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: 2.74
• LOG S: -4.1
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4