3-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-1-[(1S)-1-phenylethyl]urea

• ChemBase编号: 865622
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)N[C@H](c2ccccc2)C)CC1)C
• Canonical SMILES: O=C(N[C@H](c1ccccc1)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H27N5O2/c1-15(17-6-4-3-5-7-17)23-20(27)21-13-16-8-10-25(11-9-16)18-12-19(26)24(2)22-14-18/h3-7,12,14-16H,8-11,13H2,1-2H3,(H2,21,23,27)/t15-/m0/s1
• InChIKey: MBHVJVJYWLWLKW-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-1-[(1S)-1-phenylethyl]urea
• IUPAC传统名: 3-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-1-[(1S)-1-phenylethyl]urea
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-N'-[(1S)-1-phenylethyl]urea

理论计算性质

JChem

• Acid pKa: 14.994435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1241287
• LogD (pH = 7.4): 1.1241302
• Log P: 1.1241302
• 摩尔折射率: 106.8002 cm^3
• 极化性: 39.830883 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.59
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5