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

• ChemBase编号: 675188
• 分子式: C26H30N6O
• 平均质量: 442.556
• 单一同位素质量: 442.24810961
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: CCn1c(CN2CCCC(C2)C(=O)Nc2ccc(cc2)n2ccnc2C)nc2c1cccc2
• InChI: InChI=1S/C26H30N6O/c1-3-31-24-9-5-4-8-23(24)29-25(31)18-30-15-6-7-20(17-30)26(33)28-21-10-12-22(13-11-21)32-16-14-27-19(32)2/h4-5,8-14,16,20H,3,6-7,15,17-18H2,1-2H3,(H,28,33)
• InChIKey: HCFJMAKPFKTSKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.355862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22960335
• LogD (pH = 7.4): 2.759788
• Log P: 3.4041004
• 摩尔折射率: 141.3778 cm^3
• 极化性: 51.61069 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 4.05
• LOG S: -6.0
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5