1-cyclopentyl-4-oxo-N3-[2-(4-phenylpiperidin-1-yl)ethyl]-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 774857
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)NCCN1CCC(CC1)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C28H36N4O3/c1-2-14-29-27(34)24-19-32(23-10-6-7-11-23)20-25(26(24)33)28(35)30-15-18-31-16-12-22(13-17-31)21-8-4-3-5-9-21/h2-5,8-9,19-20,22-23H,1,6-7,10-18H2,(H,29,34)(H,30,35)
• InChIKey: KTTUAVITLYVCFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.911829
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.91854864
• LogD (pH = 7.4): 2.6051376
• Log P: 3.040538
• 摩尔折射率: 138.8781 cm^3
• 极化性: 53.007896 Å^3
• 极化表面积: 81.75 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: 2.6
• LOG S: -6.98
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 9