1-(cyclohexylmethyl)-N3-cyclopropyl-4-oxo-N5-[3-(pyridin-4-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 627657
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCCCc1ccncc1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC1CC1)NCCCc1ccncc1
• InChI: InChI=1S/C25H32N4O3/c30-23-21(24(31)27-12-4-7-18-10-13-26-14-11-18)16-29(15-19-5-2-1-3-6-19)17-22(23)25(32)28-20-8-9-20/h10-11,13-14,16-17,19-20H,1-9,12,15H2,(H,27,31)(H,28,32)
• InChIKey: VSSQUNWIOBBKOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N3-cyclopropyl-4-oxo-N5-[3-(pyridin-4-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N3-cyclopropyl-4-oxo-N5-[3-(pyridin-4-yl)propyl]pyridine-3,5-dicarboxamide
• 别名: 1-(cyclohexylmethyl)-N-cyclopropyl-4-oxo-N'-[3-(4-pyridinyl)propyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.937642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3679304
• LogD (pH = 7.4): 2.4828877
• Log P: 2.484631
• 摩尔折射率: 123.2654 cm^3
• 极化性: 47.222553 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -6.84
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 9