N-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 447744
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: C(=O)(N1CCC(Cn2ncc(c2)C)CC1)Nc1cc2[nH]c(=O)[nH]c2cc1OC
• Canonical SMILES: COc1cc2[nH]c(=O)[nH]c2cc1NC(=O)N1CCC(CC1)Cn1ncc(c1)C
• InChI: InChI=1S/C19H24N6O3/c1-12-9-20-25(10-12)11-13-3-5-24(6-4-13)19(27)23-16-7-14-15(8-17(16)28-2)22-18(26)21-14/h7-10,13H,3-6,11H2,1-2H3,(H,23,27)(H2,21,22,26)
• InChIKey: YFOIWCKEGOHVLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(6-methoxy-2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)-4-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carboxamide
• 别名: N-(6-methoxy-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.73213
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.550896
• LogD (pH = 7.4): 1.5509989
• Log P: 1.5510197
• 摩尔折射率: 120.0747 cm^3
• 极化性: 38.921116 Å^3
• 极化表面积: 100.52 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: 4
• 质子供体: 3
• Log P: 1.62
• LOG S: -3.39
• 极化表面积: 108.04 Å^2
• 可自由旋转的化学键: 4