N-[2-(3-fluorophenyl)ethyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 491341
• 分子式: C26H32FN3O4
• 平均质量: 469.5483832
• 单一同位素质量: 469.23768474
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C26H32FN3O4/c1-18-8-11-30(12-9-18)26(33)23-17-29(15-21-6-3-13-34-21)16-22(24(23)31)25(32)28-10-7-19-4-2-5-20(27)14-19/h2,4-5,14,16-18,21H,3,6-13,15H2,1H3,(H,28,32)
• InChIKey: YWHZOFVEOWQEQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-5-[(4-methyl-1-piperidinyl)carbonyl]-4-oxo-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.660461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6002386
• LogD (pH = 7.4): 2.6002393
• Log P: 2.6002393
• 摩尔折射率: 127.9235 cm^3
• 极化性: 48.506657 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -6.81
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7