N-(1,4-dioxan-2-ylmethyl)-6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 353437
• 分子式: C24H28F3N3O5
• 平均质量: 495.4914296
• 单一同位素质量: 495.19810567
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)NCC1COCCO1
• InChI: InChI=1S/C24H28F3N3O5/c25-24(26,27)17-3-1-2-16(12-17)23(33)6-8-30(9-7-23)14-18-4-5-20(22(32)29-18)21(31)28-13-19-15-34-10-11-35-19/h1-5,12,19,33H,6-11,13-15H2,(H,28,31)(H,29,32)
• InChIKey: MQFXGEYSZDUBLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}methyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.169199
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.361643
• LogD (pH = 7.4): 0.22625126
• Log P: 0.5231887
• 摩尔折射率: 123.9165 cm^3
• 极化性: 46.083424 Å^3
• 极化表面积: 100.13 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: 6
• 质子供体: 3
• Log P: 0.13
• LOG S: -5.36
• 极化表面积: 103.89 Å^2
• 可自由旋转的化学键: 6