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

• ChemBase编号: 629219
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN1CCN(c2ncccn2)CCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCN(CC1)c1ncccn1)CCc1ccccc1
• InChI: InChI=1S/C23H31N5O2/c29-21-23(30,10-4-14-27(21)16-9-20-7-2-1-3-8-20)19-26-13-6-15-28(18-17-26)22-24-11-5-12-25-22/h1-3,5,7-8,11-12,30H,4,6,9-10,13-19H2
• InChIKey: GWPTUYJGIZHFKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44384
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1330028
• LogD (pH = 7.4): 0.578064
• Log P: 1.8787814
• 摩尔折射率: 118.6235 cm^3
• 极化性: 45.11023 Å^3
• 极化表面积: 72.8 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: 2.84
• LOG S: -4.61
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6