4-{[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 612539
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(cn(c(c1)C#N)C)CN1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCC(CC1)C(CCc1ccccc1)O
• InChI: InChI=1S/C21H27N3O/c1-23-15-18(13-20(23)14-22)16-24-11-9-19(10-12-24)21(25)8-7-17-5-3-2-4-6-17/h2-6,13,15,19,21,25H,7-12,16H2,1H3
• InChIKey: SMFBMJGGWWSCPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl}-1-methylpyrrole-2-carbonitrile
• 别名: 4-{[4-(1-hydroxy-3-phenylpropyl)-1-piperidinyl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.935266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6509295
• LogD (pH = 7.4): 2.4250634
• Log P: 3.2904305
• 摩尔折射率: 102.0364 cm^3
• 极化性: 39.151176 Å^3
• 极化表面积: 52.19 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.09
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 6