N-({1-[(3-cyanophenyl)methyl]piperidin-3-yl}methyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 500069
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(C(=O)NCC2CN(Cc3cc(C#N)ccc3)CCC2)scnc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCC(C1)CNC(=O)c1cncs1
• InChI: InChI=1S/C18H20N4OS/c19-8-14-3-1-4-15(7-14)11-22-6-2-5-16(12-22)9-21-18(23)17-10-20-13-24-17/h1,3-4,7,10,13,16H,2,5-6,9,11-12H2,(H,21,23)
• InChIKey: RADGHNQWFYAXQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-cyanophenyl)methyl]piperidin-3-yl}methyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({1-[(3-cyanophenyl)methyl]piperidin-3-yl}methyl)-1,3-thiazole-5-carboxamide
• 别名: N-{[1-(3-cyanobenzyl)piperidin-3-yl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.62647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68671966
• LogD (pH = 7.4): 1.087412
• Log P: 1.9483273
• 摩尔折射率: 95.5301 cm^3
• 极化性: 36.07038 Å^3
• 极化表面积: 69.02 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: 0.78
• LOG S: -2.61
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 5