2-[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 765604
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(N2CCC(Cc3ccc(cc3)OC)(CC2)CO)cc(C(=O)N)ccn1
• Canonical SMILES: OCC1(CCN(CC1)c1nccc(c1)C(=O)N)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H25N3O3/c1-26-17-4-2-15(3-5-17)13-20(14-24)7-10-23(11-8-20)18-12-16(19(21)25)6-9-22-18/h2-6,9,12,24H,7-8,10-11,13-14H2,1H3,(H2,21,25)
• InChIKey: CRDJWRAHRAYJRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyridine-4-carboxamide
• 别名: 2-[4-(hydroxymethyl)-4-(4-methoxybenzyl)piperidin-1-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.831953
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8186891
• LogD (pH = 7.4): 1.8851559
• Log P: 1.8860776
• 摩尔折射率: 101.8212 cm^3
• 极化性: 38.223846 Å^3
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.39
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 6