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

• ChemBase编号: 637816
• 分子式: C24H30FN3O3
• 平均质量: 427.5117032
• 单一同位素质量: 427.22712006
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)c1cnc(cc1)O
• Canonical SMILES: Oc1ccc(cn1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H30FN3O3/c25-22-6-2-1-4-20(22)16-27-11-9-18(10-12-27)15-28(17-21-5-3-13-31-21)24(30)19-7-8-23(29)26-14-19/h1-2,4,6-8,14,18,21H,3,5,9-13,15-17H2,(H,26,29)
• InChIKey: CVMDUKXSRCAUHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.275322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62793183
• LogD (pH = 7.4): 2.3942463
• Log P: 3.117629
• 摩尔折射率: 118.4201 cm^3
• 极化性: 44.995724 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: 3.36
• LOG S: -4.14
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7