6-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 789025
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(c2nc(C#N)ccc2)CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)c1cccc(n1)C#N
• InChI: InChI=1S/C20H23N3O2/c1-25-18-7-2-5-16(11-18)12-20(15-24)9-4-10-23(14-20)19-8-3-6-17(13-21)22-19/h2-3,5-8,11,24H,4,9-10,12,14-15H2,1H3
• InChIKey: DSNQRLNLQWTKMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyridine-2-carbonitrile
• 别名: 6-[3-(hydroxymethyl)-3-(3-methoxybenzyl)piperidin-1-yl]pyridine-2-carbonitrile

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): 3.4329872
• LogD (pH = 7.4): 3.4332874
• Log P: 3.4332912
• 摩尔折射率: 97.9384 cm^3
• 极化性: 37.221893 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: 2.55
• LOG S: -4.1
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 5