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

• ChemBase编号: 657766
• 分子式: C17H18ClN3OS
• 平均质量: 347.86232
• 单一同位素质量: 347.08591089
• SMILES: C(=O)(c1sccc1)NCC1=CCCN(C1)Cc1cnc(Cl)cc1
• Canonical SMILES: Clc1ccc(cn1)CN1CCC=C(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C17H18ClN3OS/c18-16-6-5-14(9-19-16)12-21-7-1-3-13(11-21)10-20-17(22)15-4-2-8-23-15/h2-6,8-9H,1,7,10-12H2,(H,20,22)
• InChIKey: MEUCSAQRYGEREW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6-chloropyridin-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(6-chloropyridin-3-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-({1-[(6-chloropyridin-3-yl)methyl]-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): 1.2799498
• LogD (pH = 7.4): 2.508008
• Log P: 2.6071546
• 摩尔折射率: 96.1329 cm^3
• 极化性: 35.912445 Å^3
• 极化表面积: 45.23 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: 2.18
• LOG S: -3.6
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5