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

• ChemBase编号: 739590
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(c2nccc(C#N)c2)CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)c1nccc(c1)C#N
• InChI: InChI=1S/C20H23N3O2/c1-25-18-5-2-4-16(10-18)12-20(15-24)7-3-9-23(14-20)19-11-17(13-21)6-8-22-19/h2,4-6,8,10-11,24H,3,7,9,12,14-15H2,1H3
• InChIKey: NNYHEHIAOWYVPS-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-4-carbonitrile
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyridine-4-carbonitrile
• 别名: 2-[3-(hydroxymethyl)-3-(3-methoxybenzyl)piperidin-1-yl]isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.059692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0472503
• LogD (pH = 7.4): 3.0474386
• Log P: 3.047441
• 摩尔折射率: 98.3104 cm^3
• 极化性: 37.215805 Å^3
• 极化表面积: 69.38 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.01
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 5