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

• ChemBase编号: 458299
• 分子式: C26H30N6O
• 平均质量: 442.556
• 单一同位素质量: 442.24810961
• SMILES: c1(c(n(nc1)CC)C)CN1CCC(C(=O)Nc2ccc(c3nc4c([nH]3)cccc4)cc2)CC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H30N6O/c1-3-32-18(2)21(16-27-32)17-31-14-12-20(13-15-31)26(33)28-22-10-8-19(9-11-22)25-29-23-6-4-5-7-24(23)30-25/h4-11,16,20H,3,12-15,17H2,1-2H3,(H,28,33)(H,29,30)
• InChIKey: YWIKXPYBPPRTRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.520253
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8568804
• LogD (pH = 7.4): 2.7815988
• Log P: 3.7173128
• 摩尔折射率: 154.0737 cm^3
• 极化性: 51.593643 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.56
• LOG S: -6.26
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5