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

• ChemBase编号: 403246
• 分子式: C16H22ClN3O
• 平均质量: 307.81838
• 单一同位素质量: 307.14514002
• SMILES: N1(CC(=CCC1)CNC(=O)CCC)Cc1nc(Cl)ccc1
• Canonical SMILES: CCCC(=O)NCC1=CCCN(C1)Cc1cccc(n1)Cl
• InChI: InChI=1S/C16H22ClN3O/c1-2-5-16(21)18-10-13-6-4-9-20(11-13)12-14-7-3-8-15(17)19-14/h3,6-8H,2,4-5,9-12H2,1H3,(H,18,21)
• InChIKey: MRVUQXHHTLRYGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.805886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.317085
• LogD (pH = 7.4): 2.0420983
• Log P: 2.0666752
• 摩尔折射率: 87.2782 cm^3
• 极化性: 33.376892 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.69
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6