4-methyl-1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 689770
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(ncc(CN2CCC(=O)N(CC2)C)cn1)N1CCCCC1
• Canonical SMILES: CN1CCN(CCC1=O)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C16H25N5O/c1-19-9-10-20(8-5-15(19)22)13-14-11-17-16(18-12-14)21-6-3-2-4-7-21/h11-12H,2-10,13H2,1H3
• InChIKey: DQZZBGILNKZGQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-methyl-1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-1,4-diazepan-5-one
• 别名: 4-methyl-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1333169
• LogD (pH = 7.4): 0.48412594
• Log P: 0.81220883
• 摩尔折射率: 88.2122 cm^3
• 极化性: 33.054787 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.27
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3