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

• ChemBase编号: 842976
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CCN(c2c(cncc2)C)CCC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H32N4O3/c1-17-15-21-7-5-18(17)23-10-4-8-22(11-12-23)16-20(26)6-3-9-24(19(20)25)13-14-27-2/h5,7,15,26H,3-4,6,8-14,16H2,1-2H3
• InChIKey: SNMXATFNNGZTAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.804525
• LogD (pH = 7.4): -2.1326754
• Log P: 0.35914496
• 摩尔折射率: 106.5734 cm^3
• 极化性: 40.713226 Å^3
• 极化表面积: 69.14 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: 0.89
• LOG S: -2.71
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 6