4-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 770659
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(cn(c(c1)C#N)C)CN1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H23N3O/c1-16(24)20(18-6-4-3-5-7-18)8-10-23(11-9-20)15-17-12-19(13-21)22(2)14-17/h3-7,12,14H,8-11,15H2,1-2H3
• InChIKey: OMZASHTWFICSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-methylpyrrole-2-carbonitrile
• 别名: 4-[(4-acetyl-4-phenyl-1-piperidinyl)methyl]-1-methyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.585316
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6555874
• LogD (pH = 7.4): 2.415204
• Log P: 3.0868545
• 摩尔折射率: 96.3843 cm^3
• 极化性: 36.83252 Å^3
• 极化表面积: 49.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.3
• 极化表面积: 49.03 Å^2
• 可自由旋转的化学键: 4