3-(1,4-diazepan-1-ylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 633073
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCCNCC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCNCCC1)F
• InChI: InChI=1S/C19H28FN3O3/c1-26-16-4-5-17(20)15(12-16)13-23-10-2-6-19(25,18(23)24)14-22-9-3-7-21-8-11-22/h4-5,12,21,25H,2-3,6-11,13-14H2,1H3
• InChIKey: ORRMALYBBOPPJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,4-diazepan-1-ylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-(1,4-diazepan-1-ylmethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-(1,4-diazepan-1-ylmethyl)-1-(2-fluoro-5-methoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.455719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.4453106
• LogD (pH = 7.4): -2.3275495
• Log P: 0.5457071
• 摩尔折射率: 98.1446 cm^3
• 极化性: 38.05127 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.93
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5