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

• ChemBase编号: 624820
• 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)N1CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1ncccc1C(=O)N)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H25N3O3/c1-26-16-5-2-4-15(12-16)13-20(14-24)7-10-23(11-8-20)19-17(18(21)25)6-3-9-22-19/h2-6,9,12,24H,7-8,10-11,13-14H2,1H3,(H2,21,25)
• InChIKey: ZPMBLXGWRFHQOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyridine-3-carboxamide
• 别名: 2-[4-(hydroxymethyl)-4-(3-methoxybenzyl)piperidin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.729255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7362529
• LogD (pH = 7.4): 1.8838003
• Log P: 1.8860776
• 摩尔折射率: 101.8212 cm^3
• 极化性: 38.225998 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: 1.75
• LOG S: -3.29
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 6