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

• ChemBase编号: 691269
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(C(=O)N)cccn1)N1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncccc1C(=O)N)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H25N3O3/c1-26-16-6-2-5-15(11-16)12-20(14-24)8-4-10-23(13-20)19-17(18(21)25)7-3-9-22-19/h2-3,5-7,9,11,24H,4,8,10,12-14H2,1H3,(H2,21,25)
• InChIKey: XVWNMLBEXWXKAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyridine-3-carboxamide
• 别名: 2-[3-(hydroxymethyl)-3-(3-methoxybenzyl)piperidin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.726432
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.893898
• LogD (pH = 7.4): 2.0397394
• Log P: 2.041985
• 摩尔折射率: 101.6672 cm^3
• 极化性: 38.225914 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: 1.72
• LOG S: -3.26
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 6