N-({1-[(2-cyanophenyl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 537111
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: C(=O)(c1[nH]ccc1)NCC1CN(Cc2c(C#N)cccc2)CCC1
• Canonical SMILES: N#Cc1ccccc1CN1CCCC(C1)CNC(=O)c1[nH]ccc1
• InChI: InChI=1S/C19H22N4O/c20-11-16-6-1-2-7-17(16)14-23-10-4-5-15(13-23)12-22-19(24)18-8-3-9-21-18/h1-3,6-9,15,21H,4-5,10,12-14H2,(H,22,24)
• InChIKey: VXXCZJCMBUDSNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-cyanophenyl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({1-[(2-cyanophenyl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• 别名: N-{[1-(2-cyanobenzyl)piperidin-3-yl]methyl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.797918
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.01296297
• LogD (pH = 7.4): 1.7067728
• Log P: 2.1569803
• 摩尔折射率: 95.1739 cm^3
• 极化性: 35.98347 Å^3
• 极化表面积: 71.92 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: 2
• Log P: 1.99
• LOG S: -3.52
• 极化表面积: 71.92 Å^2
• 可自由旋转的化学键: 5