2-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 367256
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(c2cc(C(=O)N)ccn2)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(c1)C(=O)N)Cc1ccccc1C
• InChI: InChI=1S/C20H25N3O2/c1-15-5-2-3-6-17(15)12-20(14-24)8-4-10-23(13-20)18-11-16(19(21)25)7-9-22-18/h2-3,5-7,9,11,24H,4,8,10,12-14H2,1H3,(H2,21,25)
• InChIKey: NPOAKKFBCAYPJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]pyridine-4-carboxamide
• 别名: 2-[3-(hydroxymethyl)-3-(2-methylbenzyl)piperidin-1-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.829312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6465373
• LogD (pH = 7.4): 2.7121687
• Log P: 2.7130778
• 摩尔折射率: 100.2452 cm^3
• 极化性: 37.464428 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.71
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5