2-methyl-5-[4-({[1-(morpholin-4-yl)propan-2-yl]amino}methyl)piperidin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 862142
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(CN2CCOCC2)C)CC1)C
• Canonical SMILES: CC(CN1CCOCC1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H31N5O2/c1-15(14-22-7-9-25-10-8-22)19-12-16-3-5-23(6-4-16)17-11-18(24)21(2)20-13-17/h11,13,15-16,19H,3-10,12,14H2,1-2H3
• InChIKey: VZEFCBGNUHSZKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-({[1-(morpholin-4-yl)propan-2-yl]amino}methyl)piperidin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-[4-({[1-(morpholin-4-yl)propan-2-yl]amino}methyl)piperidin-1-yl]pyridazin-3-one
• 别名: 2-methyl-5-(4-{[(1-methyl-2-morpholin-4-ylethyl)amino]methyl}piperidin-1-yl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3827786
• LogD (pH = 7.4): -2.9046586
• Log P: -0.07659555
• 摩尔折射率: 101.0386 cm^3
• 极化性: 38.277256 Å^3
• 极化表面积: 60.41 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: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.37
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6