N-cyclopropyl-2-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 761973
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2cc(C(=O)NC3CC3)ccn2)CC1)C
• Canonical SMILES: O=C(c1ccnc(c1)N1CCC(CC1)C1(C)NC(=O)NC1=O)NC1CC1
• InChI: InChI=1S/C18H23N5O3/c1-18(16(25)21-17(26)22-18)12-5-8-23(9-6-12)14-10-11(4-7-19-14)15(24)20-13-2-3-13/h4,7,10,12-13H,2-3,5-6,8-9H2,1H3,(H,20,24)(H2,21,22,25,26)
• InChIKey: DNAFDVMIHOOSEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 10.156453
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.429017
• LogD (pH = 7.4): 0.48812005
• Log P: 0.4896948
• 摩尔折射率: 95.6152 cm^3
• 极化性: 35.81045 Å^3
• 极化表面积: 103.43 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: 4
• 质子供体: 3
• Log P: -2.07
• LOG S: -1.35
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 4