6-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 734463
• 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)CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCN(CC1)c1cccc(n1)C#N
• InChI: InChI=1S/C20H23N3O2/c1-25-18-6-2-4-16(12-18)13-20(15-24)8-10-23(11-9-20)19-7-3-5-17(14-21)22-19/h2-7,12,24H,8-11,13,15H2,1H3
• InChIKey: LHJFMQROQGCODT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyridine-2-carbonitrile
• 别名: 6-[4-(hydroxymethyl)-4-(3-methoxybenzyl)piperidin-1-yl]pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2770755
• LogD (pH = 7.4): 3.27738
• Log P: 3.2773838
• 摩尔折射率: 98.0924 cm^3
• 极化性: 37.221977 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: 2.58
• LOG S: -4.13
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 5