N-(1-methyl-1H-1,3-benzodiazol-5-yl)-4-(2-methylphenoxy)piperidine-1-carboxamide

• ChemBase编号: 436613
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C(=O)(N1CCC(Oc2c(C)cccc2)CC1)Nc1cc2ncn(c2cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1C)Nc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C21H24N4O2/c1-15-5-3-4-6-20(15)27-17-9-11-25(12-10-17)21(26)23-16-7-8-19-18(13-16)22-14-24(19)2/h3-8,13-14,17H,9-12H2,1-2H3,(H,23,26)
• InChIKey: PQVWECUZTYVVRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-1,3-benzodiazol-5-yl)-4-(2-methylphenoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(1-methyl-1,3-benzodiazol-5-yl)-4-(2-methylphenoxy)piperidine-1-carboxamide
• 别名: N-(1-methyl-1H-benzimidazol-5-yl)-4-(2-methylphenoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.881436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7101243
• LogD (pH = 7.4): 2.9944632
• Log P: 3.0003297
• 摩尔折射率: 106.2237 cm^3
• 极化性: 41.09742 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.23
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3