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

• ChemBase编号: 447392
• 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)C(N2CCCC2)CC)CC1)C
• Canonical SMILES: CCC(C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C)N1CCCC1
• InChI: InChI=1S/C19H31N5O2/c1-3-17(24-8-4-5-9-24)19(26)20-13-15-6-10-23(11-7-15)16-12-18(25)22(2)21-14-16/h12,14-15,17H,3-11,13H2,1-2H3,(H,20,26)
• InChIKey: NVYQYCKLRKRGQJ-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-(pyrrolidin-1-yl)butanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-2-(pyrrolidin-1-yl)butanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-2-(1-pyrrolidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.503106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3340049
• LogD (pH = 7.4): -0.5722145
• Log P: 0.48153415
• 摩尔折射率: 104.1833 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.63
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6