2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 839319
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N5O/c22-19(27)15-11-13-5-3-9-16(13)25-21(15)26-10-4-6-14(12-26)20-23-17-7-1-2-8-18(17)24-20/h1-2,7-8,11,14H,3-6,9-10,12H2,(H2,22,27)(H,23,24)
• InChIKey: SWHCFAYTUKVMKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[3-(1H-benzimidazol-2-yl)-1-piperidinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.271011
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9067948
• LogD (pH = 7.4): 2.9950643
• Log P: 3.0252492
• 摩尔折射率: 105.1724 cm^3
• 极化性: 40.35351 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.21
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3