4-{[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 476878
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCC(CC1)C(CCc1ccccc1)O
• InChI: InChI=1S/C22H29N3O/c1-17-20(14-21(15-23)24(17)2)16-25-12-10-19(11-13-25)22(26)9-8-18-6-4-3-5-7-18/h3-7,14,19,22,26H,8-13,16H2,1-2H3
• InChIKey: YPADNHYKGANBRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl}-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-{[4-(1-hydroxy-3-phenylpropyl)-1-piperidinyl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.9352665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6529553
• LogD (pH = 7.4): 2.411379
• Log P: 3.489992
• 摩尔折射率: 107.1861 cm^3
• 极化性: 40.91642 Å^3
• 极化表面积: 52.19 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.58
• 极化表面积: 52.19 Å^2