4-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)methyl]-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 762548
• 分子式: C22H30N4
• 平均质量: 350.5004
• 单一同位素质量: 350.24704698
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C22H30N4/c1-17-20(13-21(14-23)25(17)4)16-26-12-6-5-7-22(26)19-10-8-18(9-11-19)15-24(2)3/h8-11,13,22H,5-7,12,15-16H2,1-4H3
• InChIKey: FHLBLBQSFOVSSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3279111
• LogD (pH = 7.4): 1.0171931
• Log P: 3.7698646
• 摩尔折射率: 109.9725 cm^3
• 极化性: 41.918407 Å^3
• 极化表面积: 35.2 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: 0
• Log P: 2.96
• LOG S: -3.54
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 5