4-methyl-2-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 407527
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2ccc(c3nc[nH]n3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H22N6O/c1-14-4-2-6-18-19(14)26-21(25-18)17-5-3-11-28(12-17)22(29)16-9-7-15(8-10-16)20-23-13-24-27-20/h2,4,6-10,13,17H,3,5,11-12H2,1H3,(H,25,26)(H,23,24,27)
• InChIKey: LTKOADMOLUUEKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}-1H-1,3-benzodiazole
• 别名: 4-methyl-2-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.439987
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2664905
• LogD (pH = 7.4): 3.5994768
• Log P: 3.6101716
• 摩尔折射率: 123.237 cm^3
• 极化性: 43.520588 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.28
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3