N3-(1-benzylpiperidin-4-yl)-1-cyclopentyl-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 355472
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)NC1CCN(CC1)Cc1ccccc1)C1CCCC1
• InChI: InChI=1S/C27H34N4O3/c1-2-14-28-26(33)23-18-31(22-10-6-7-11-22)19-24(25(23)32)27(34)29-21-12-15-30(16-13-21)17-20-8-4-3-5-9-20/h2-5,8-9,18-19,21-22H,1,6-7,10-17H2,(H,28,33)(H,29,34)
• InChIKey: WVMFITKOWANNHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(1-benzylpiperidin-4-yl)-1-cyclopentyl-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(1-benzylpiperidin-4-yl)-1-cyclopentyl-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• 别名: N-allyl-N'-(1-benzyl-4-piperidinyl)-1-cyclopentyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.985828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.078334905
• LogD (pH = 7.4): 1.8368833
• Log P: 2.5019836
• 摩尔折射率: 134.1371 cm^3
• 极化性: 51.240856 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -6.01
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 8