N-({1-[(3-cyanophenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 561758
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: C(=O)(c1sccc1)NCC1=CCN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(=CC1)CNC(=O)c1cccs1
• InChI: InChI=1S/C19H19N3OS/c20-12-16-3-1-4-17(11-16)14-22-8-6-15(7-9-22)13-21-19(23)18-5-2-10-24-18/h1-6,10-11H,7-9,13-14H2,(H,21,23)
• InChIKey: IEUGSAWYUNGWCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-cyanophenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(3-cyanophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl}methyl)thiophene-2-carboxamide
• 别名: N-{[1-(3-cyanobenzyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60380197
• LogD (pH = 7.4): 2.3287325
• 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