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

• ChemBase编号: 574658
• 分子式: C30H36F3N3O3
• 平均质量: 543.6203496
• 单一同位素质量: 543.27087669
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)NCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C30H36F3N3O3/c31-30(32,33)23-3-1-2-22(15-23)29(39)6-8-36(9-7-29)17-24-4-5-25(28(38)35-24)27(37)34-16-26-20-11-18-10-19(13-20)14-21(26)12-18/h1-5,15,18-21,26,39H,6-14,16-17H2,(H,34,37)(H,35,38)
• InChIKey: BEHSEUIHDAYAKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-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-(adamantan-2-ylmethyl)-6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-adamantylmethyl)-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: 10.169229
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1789737
• LogD (pH = 7.4): 2.766868
• Log P: 3.0638056
• 摩尔折射率: 144.4633 cm^3
• 极化性: 54.125862 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.69
• LOG S: -8.06
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 6