N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-6-methyl-4-oxo-N-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 564594
• 分子式: C25H32FN3O3
• 平均质量: 441.5382832
• 单一同位素质量: 441.24277012
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(F)cccc3)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H32FN3O3/c1-18-13-24(30)22(14-27-18)25(31)29(17-21-6-4-12-32-21)15-19-8-10-28(11-9-19)16-20-5-2-3-7-23(20)26/h2-3,5,7,13-14,19,21H,4,6,8-12,15-17H2,1H3,(H,27,30)
• InChIKey: MQOYVRYGVDPERO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-6-methyl-4-oxo-N-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-6-methyl-4-oxo-N-(oxolan-2-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-6-methyl-4-oxo-N-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.123194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64669824
• LogD (pH = 7.4): 2.208015
• Log P: 2.4766479
• 摩尔折射率: 124.4782 cm^3
• 极化性: 46.94844 Å^3
• 极化表面积: 61.88 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: 1.32
• LOG S: -3.86
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 7