N-({1-[(3-cyanophenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 509445
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: C(=O)(c1sccc1)NCC1=CCCN(C1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC=C(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C19H19N3OS/c20-11-15-4-1-5-16(10-15)13-22-8-2-6-17(14-22)12-21-19(23)18-7-3-9-24-18/h1,3-7,9-10H,2,8,12-14H2,(H,21,23)
• InChIKey: UHGNPLIXRLQWLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-cyanophenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(3-cyanophenyl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-{[1-(3-cyanobenzyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.157932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7233846
• LogD (pH = 7.4): 2.4137259
• Log P: 2.8567014
• 摩尔折射率: 98.1453 cm^3
• 极化性: 36.69466 Å^3
• 极化表面积: 56.13 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: 1
• Log P: 2.31
• LOG S: -3.9
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 5