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

• ChemBase编号: 760781
• 分子式: C25H25N5O
• 平均质量: 411.4989
• 单一同位素质量: 411.20591045
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(Cc3cnccc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccnc1)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H25N5O/c31-25(20-11-14-30(15-12-20)17-18-4-3-13-26-16-18)27-21-9-7-19(8-10-21)24-28-22-5-1-2-6-23(22)29-24/h1-10,13,16,20H,11-12,14-15,17H2,(H,27,31)(H,28,29)
• InChIKey: RMGAKNRBHGCYLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.520248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6621396
• LogD (pH = 7.4): 2.5871973
• Log P: 3.5154111
• 摩尔折射率: 133.1151 cm^3
• 极化性: 48.547115 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 3.2
• LOG S: -5.28
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5