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

• ChemBase编号: 411337
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C(=O)(N1CCC(CC1)OCc1ncccc1)Nc1cc2ncn(c2cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccn1)Nc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C20H23N5O2/c1-24-14-22-18-12-15(5-6-19(18)24)23-20(26)25-10-7-17(8-11-25)27-13-16-4-2-3-9-21-16/h2-6,9,12,14,17H,7-8,10-11,13H2,1H3,(H,23,26)
• InChIKey: ITPVRBCCRFKFMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0858104
• LogD (pH = 7.4): 1.3781857
• Log P: 1.3841558
• 摩尔折射率: 103.6073 cm^3
• 极化性: 40.280224 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.881439

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.31
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4