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

• ChemBase编号: 641403
• 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)CCn2ncc(c2)C)CCC1
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H25N5O/c1-14-11-21-25(12-14)10-8-18(26)24-9-4-6-16(13-24)20-22-17-7-3-5-15(2)19(17)23-20/h3,5,7,11-12,16H,4,6,8-10,13H2,1-2H3,(H,22,23)
• InChIKey: RPDMWAOTILAXSW-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-(4-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-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 4-methyl-2-{1-[3-(4-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): 2.276432
• LogD (pH = 7.4): 2.6114793
• Log P: 2.6182868
• 摩尔折射率: 112.4368 cm^3
• 极化性: 39.7884 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