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

• ChemBase编号: 644730
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(cn(c(c1)C#N)C)CN1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C20H25N3O/c1-22-14-17(11-19(22)13-21)15-23-9-7-18(8-10-23)20(24)12-16-5-3-2-4-6-16/h2-6,11,14,18,20,24H,7-10,12,15H2,1H3
• InChIKey: GTZBSLKMRLKKRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18636301
• LogD (pH = 7.4): 1.9603266
• Log P: 2.845862
• 摩尔折射率: 97.4354 cm^3
• 极化性: 37.30486 Å^3
• 极化表面积: 52.19 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.54
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 5