N-cyclopropyl-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]pyridine-4-carboxamide

• ChemBase编号: 788761
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c1(N2CCN(c3ccc(cc3)F)CCC2)cc(C(=O)NC2CC2)ccn1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C20H23FN4O/c21-16-2-6-18(7-3-16)24-10-1-11-25(13-12-24)19-14-15(8-9-22-19)20(26)23-17-4-5-17/h2-3,6-9,14,17H,1,4-5,10-13H2,(H,23,26)
• InChIKey: IXLMHULBKSXSJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.411517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8653607
• LogD (pH = 7.4): 2.93787
• Log P: 2.938857
• 摩尔折射率: 101.4599 cm^3
• 极化性: 37.08071 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.29
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4