2-chloro-N-[1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)propan-2-yl]pyridine-4-carboxamide

• ChemBase编号: 481630
• 分子式: C15H20ClN3O
• 平均质量: 293.7918
• 单一同位素质量: 293.12948996
• SMILES: C(=O)(NC(CC1=CCCN(C1)C)C)c1cc(ncc1)Cl
• Canonical SMILES: CN1CCC=C(C1)CC(NC(=O)c1ccnc(c1)Cl)C
• InChI: InChI=1S/C15H20ClN3O/c1-11(8-12-4-3-7-19(2)10-12)18-15(20)13-5-6-17-14(16)9-13/h4-6,9,11H,3,7-8,10H2,1-2H3,(H,18,20)
• InChIKey: CQIXLMKHATUZPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)propan-2-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-[1-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)propan-2-yl]pyridine-4-carboxamide
• 别名: 2-chloro-N-[1-methyl-2-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.916186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4115099
• LogD (pH = 7.4): 0.2642523
• Log P: 1.6750364
• 摩尔折射率: 83.8042 cm^3
• 极化性: 31.327902 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.19
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4