4-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase编号: 423264
• 分子式: C24H33N5
• 平均质量: 391.55232
• 单一同位素质量: 391.27359608
• SMILES: N1(CC(CN(Cc2cc([nH]c2)C#N)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: N#Cc1[nH]cc(c1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C24H33N5/c25-13-23-12-22(15-27-23)18-28(16-20-6-4-10-26-14-20)17-21-7-5-11-29(19-21)24-8-2-1-3-9-24/h4,6,10,12,14-15,21,24,27H,1-3,5,7-9,11,16-19H2
• InChIKey: YNQPDLVCSOCHKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-({[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-1H-pyrrole-2-carbonitrile
• 别名: 4-{[[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amino]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.534123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3552742
• LogD (pH = 7.4): 0.42594787
• Log P: 3.6056588
• 摩尔折射率: 118.5988 cm^3
• 极化性: 45.96239 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -3.56
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7