4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 748788
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)c2c(ccnc2)C)CC1)C
• Canonical SMILES: O=C(c1cnccc1C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H23N5O2/c1-13-3-6-19-12-16(13)18(25)20-10-14-4-7-23(8-5-14)15-9-17(24)22(2)21-11-15/h3,6,9,11-12,14H,4-5,7-8,10H2,1-2H3,(H,20,25)
• InChIKey: VKEAFFLUXFMYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 4-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}pyridine-3-carboxamide
• 别名: 4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.166442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19519497
• LogD (pH = 7.4): 0.24223243
• Log P: 0.24287497
• 摩尔折射率: 97.7502 cm^3
• 极化性: 35.68183 Å^3
• 极化表面积: 77.9 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: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.0
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4