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

• ChemBase编号: 407463
• 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(nc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(n1)O)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H32FN3O3/c1-18-8-9-22(24(30)27-18)25(31)29(17-21-6-4-14-32-21)15-19-10-12-28(13-11-19)16-20-5-2-3-7-23(20)26/h2-3,5,7-9,19,21H,4,6,10-17H2,1H3,(H,27,30)
• InChIKey: MNVJCISDBXVJNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.183341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4093597
• LogD (pH = 7.4): 3.1753802
• Log P: 3.8989992
• 摩尔折射率: 123.0116 cm^3
• 极化性: 46.76006 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.36
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7