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

• ChemBase编号: 613378
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(C(=O)NCC2CN(Cc3c(C#N)cccc3)CCC2)c(cco1)C
• Canonical SMILES: N#Cc1ccccc1CN1CCCC(C1)CNC(=O)c1occc1C
• InChI: InChI=1S/C20H23N3O2/c1-15-8-10-25-19(15)20(24)22-12-16-5-4-9-23(13-16)14-18-7-3-2-6-17(18)11-21/h2-3,6-8,10,16H,4-5,9,12-14H2,1H3,(H,22,24)
• InChIKey: SXOVOJGGLUSCAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.556419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6988273
• LogD (pH = 7.4): 2.3526385
• Log P: 2.7307632
• 摩尔折射率: 97.9697 cm^3
• 极化性: 36.90491 Å^3
• 极化表面积: 69.27 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.86
• 极化表面积: 69.27 Å^2
• 可自由旋转的化学键: 5