N-cyclopropyl-2-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)pyridine-4-carboxamide

• ChemBase编号: 726291
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: C(=O)(NC1CC1)c1cc(ncc1)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1ccnc(c1)NC1CCCN(C1)Cc1ccccc1F)NC1CC1
• InChI: InChI=1S/C21H25FN4O/c22-19-6-2-1-4-16(19)13-26-11-3-5-18(14-26)24-20-12-15(9-10-23-20)21(27)25-17-7-8-17/h1-2,4,6,9-10,12,17-18H,3,5,7-8,11,13-14H2,(H,23,24)(H,25,27)
• InChIKey: RIYQKKOCXKTZLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-{[1-(2-fluorobenzyl)-3-piperidinyl]amino}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.428597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.51842993
• LogD (pH = 7.4): 2.2318127
• Log P: 2.7140741
• 摩尔折射率: 105.654 cm^3
• 极化性: 39.29465 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.09
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6