N-({1-[2-(morpholin-4-yl)-2-oxoethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 507144
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: C(=O)(N1CCOCC1)CN1CC(=CCC1)CNC(=O)c1sccc1
• Canonical SMILES: O=C(N1CCOCC1)CN1CCC=C(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C17H23N3O3S/c21-16(20-6-8-23-9-7-20)13-19-5-1-3-14(12-19)11-18-17(22)15-4-2-10-24-15/h2-4,10H,1,5-9,11-13H2,(H,18,22)
• InChIKey: NUPGHJIPKWOYCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(morpholin-4-yl)-2-oxoethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[2-(morpholin-4-yl)-2-oxoethyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-{[1-(2-morpholin-4-yl-2-oxoethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2665347
• LogD (pH = 7.4): 0.049238812
• Log P: 0.17602451
• 摩尔折射率: 94.5858 cm^3
• 极化性: 35.70423 Å^3
• 极化表面积: 61.88 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: 0.91
• LOG S: -2.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5