3-hydroxy-1-(2-methoxyethyl)-3-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}piperidin-2-one

• ChemBase编号: 819566
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CCN(c2ncccn2)CCC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H29N5O3/c1-26-14-13-22-9-2-5-18(25,16(22)24)15-21-8-4-10-23(12-11-21)17-19-6-3-7-20-17/h3,6-7,25H,2,4-5,8-15H2,1H3
• InChIKey: BFJKCWJPVJPCGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.443272
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.1931124
• LogD (pH = 7.4): -1.4820455
• Log P: -0.18132836
• 摩尔折射率: 100.2994 cm^3
• 极化性: 38.086315 Å^3
• 极化表面积: 82.03 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: 6
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.4
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6