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

• ChemBase编号: 456042
• 分子式: C20H32N4
• 平均质量: 328.49488
• 单一同位素质量: 328.26269704
• SMILES: c1(cn(c(c1)C#N)C)CN(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: N#Cc1cc(cn1C)CN(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C20H32N4/c1-22(15-18-13-19(14-21)23(2)16-18)17-20(9-5-3-6-10-20)24-11-7-4-8-12-24/h13,16H,3-12,15,17H2,1-2H3
• InChIKey: ZQDXQORXEOPPIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})amino]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-methyl-4-{[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})amino]methyl}pyrrole-2-carbonitrile
• 别名: 1-methyl-4-[(methyl{[1-(1-piperidinyl)cyclohexyl]methyl}amino)methyl]-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): -0.40203315
• LogD (pH = 7.4): 0.54510057
• Log P: 3.58635
• 摩尔折射率: 100.9202 cm^3
• 极化性: 39.025852 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: 3.69
• LOG S: -4.0
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 5