N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-(2-methylpiperidin-1-yl)acetamide

• ChemBase编号: 662306
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)CN2C(C)CCCC2)CC1)C
• Canonical SMILES: O=C(CN1CCCCC1C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H31N5O2/c1-15-5-3-4-8-24(15)14-18(25)20-12-16-6-9-23(10-7-16)17-11-19(26)22(2)21-13-17/h11,13,15-16H,3-10,12,14H2,1-2H3,(H,20,25)
• InChIKey: JFSYHHKQPFAQRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-(2-methylpiperidin-1-yl)acetamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-2-(2-methylpiperidin-1-yl)acetamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-2-(2-methyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.559619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.174433
• LogD (pH = 7.4): -0.41557503
• Log P: 0.2513912
• 摩尔折射率: 104.1852 cm^3
• 极化性: 39.114304 Å^3
• 极化表面积: 68.25 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: 1
• Log P: 1.1
• LOG S: -2.77
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5