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

• ChemBase编号: 324958
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nc2c(n1C)cccc2)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C25H26N4O2/c1-28-22-8-3-2-7-21(22)27-24(28)17-29-14-4-6-19(16-29)25(30)26-20-12-10-18(11-13-20)23-9-5-15-31-23/h2-3,5,7-13,15,19H,4,6,14,16-17H2,1H3,(H,26,30)
• InChIKey: BPKSMEAPZCFOLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.626708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7531416
• LogD (pH = 7.4): 3.43576
• Log P: 3.8685353
• 摩尔折射率: 121.7672 cm^3
• 极化性: 48.751392 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 4.52
• LOG S: -5.65
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5