2-chloro-N-{[1-(1H-imidazol-4-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 528609
• 分子式: C16H18ClN5O
• 平均质量: 331.80002
• 单一同位素质量: 331.1199879
• SMILES: n1c(c[nH]c1)CN1CC(=CCC1)CNC(=O)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)NCC1=CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H18ClN5O/c17-15-6-13(3-4-19-15)16(23)20-7-12-2-1-5-22(9-12)10-14-8-18-11-21-14/h2-4,6,8,11H,1,5,7,9-10H2,(H,18,21)(H,20,23)
• InChIKey: SUETYBNHXYPGGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.857561
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6928507
• LogD (pH = 7.4): 0.5131753
• Log P: 0.6572752
• 摩尔折射率: 91.6756 cm^3
• 极化性: 34.07064 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 0.91
• LOG S: -2.4
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5