N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-4-(pyrrolidin-1-yl)butanamide

• ChemBase编号: 738562
• 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)CCCN2CCCC2)CC1)C
• Canonical SMILES: O=C(NCC1CCN(CC1)c1cnn(c(=O)c1)C)CCCN1CCCC1
• InChI: InChI=1S/C19H31N5O2/c1-22-19(26)13-17(15-21-22)24-11-6-16(7-12-24)14-20-18(25)5-4-10-23-8-2-3-9-23/h13,15-16H,2-12,14H2,1H3,(H,20,25)
• InChIKey: ZGPPWFOLUCVJII-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}-4-(pyrrolidin-1-yl)butanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-4-(pyrrolidin-1-yl)butanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-4-(1-pyrrolidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.812165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.497514
• LogD (pH = 7.4): -2.3128338
• Log P: -0.08407854
• 摩尔折射率: 104.6198 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.08
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7