N-cyclooctyl-4-oxo-5-[4-(propan-2-yl)piperazine-1-carbonyl]-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 474238
• 分子式: C28H39N5O3
• 平均质量: 493.64096
• 单一同位素质量: 493.30529013
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C28H39N5O3/c1-21(2)32-14-16-33(17-15-32)28(36)25-20-31(18-23-12-8-9-13-29-23)19-24(26(25)34)27(35)30-22-10-6-4-3-5-7-11-22/h8-9,12-13,19-22H,3-7,10-11,14-18H2,1-2H3,(H,30,35)
• InChIKey: NXSADUKKZHOQFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-4-oxo-5-[4-(propan-2-yl)piperazine-1-carbonyl]-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclooctyl-5-(4-isopropylpiperazine-1-carbonyl)-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-cyclooctyl-5-[(4-isopropyl-1-piperazinyl)carbonyl]-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.044118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3687366
• LogD (pH = 7.4): 2.6695926
• Log P: 2.7856116
• 摩尔折射率: 140.7614 cm^3
• 极化性: 54.269062 Å^3
• 极化表面积: 85.85 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -4.8
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5