N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 625326
• 分子式: C25H26N6O
• 平均质量: 426.51354
• 单一同位素质量: 426.21680948
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(Cc3cnc(nc3)C)CC2)cc1
• Canonical SMILES: Cc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H26N6O/c1-17-26-14-18(15-27-17)16-31-12-10-20(11-13-31)25(32)28-21-8-6-19(7-9-21)24-29-22-4-2-3-5-23(22)30-24/h2-9,14-15,20H,10-13,16H2,1H3,(H,28,32)(H,29,30)
• InChIKey: OGCYLOZMBGLAJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[(2-methyl-5-pyrimidinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.520077
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0259513
• LogD (pH = 7.4): 2.9028144
• Log P: 3.4126885
• 摩尔折射率: 136.5607 cm^3
• 极化性: 49.39411 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.74
• LOG S: -5.61
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5