N-({1-[(6-chloropyridin-3-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)-2-methoxyacetamide

• ChemBase编号: 564900
• 分子式: C15H20ClN3O2
• 平均质量: 309.7912
• 单一同位素质量: 309.12440458
• SMILES: N1(Cc2cnc(Cl)cc2)CC=C(CNC(=O)COC)CC1
• Canonical SMILES: COCC(=O)NCC1=CCN(CC1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C15H20ClN3O2/c1-21-11-15(20)18-8-12-4-6-19(7-5-12)10-13-2-3-14(16)17-9-13/h2-4,9H,5-8,10-11H2,1H3,(H,18,20)
• InChIKey: GMUAWRRBRUEEOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.833613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73993915
• LogD (pH = 7.4): 0.5485934
• Log P: 0.6659773
• 摩尔折射率: 85.0259 cm^3
• 极化性: 32.24483 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.84
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6