methyl N-[1-({[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}carbamoyl)ethyl]carbamate

• ChemBase编号: 351036
• 分子式: C16H25N5O4
• 平均质量: 351.4008
• 单一同位素质量: 351.19065431
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C(NC(=O)OC)C)CC1)C
• Canonical SMILES: COC(=O)NC(C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C16H25N5O4/c1-11(19-16(24)25-3)15(23)17-9-12-4-6-21(7-5-12)13-8-14(22)20(2)18-10-13/h8,10-12H,4-7,9H2,1-3H3,(H,17,23)(H,19,24)
• InChIKey: QOTOMJHGYONKRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-[1-({[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}carbamoyl)ethyl]carbamate
• IUPAC传统名: methyl N-[1-({[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}carbamoyl)ethyl]carbamate
• 别名: methyl [1-methyl-2-({[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}amino)-2-oxoethyl]carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.602055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8242777
• LogD (pH = 7.4): -0.82427657
• Log P: -0.8242763
• 摩尔折射率: 93.1164 cm^3
• 极化性: 34.792168 Å^3
• 极化表面积: 103.34 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: 2
• Log P: -0.99
• LOG S: -2.23
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6