3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 484856
• 分子式: C21H23FN4O3
• 平均质量: 398.4307232
• 单一同位素质量: 398.17541884
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN(Cc1cc2c(non2)cc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)F)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C21H23FN4O3/c1-25(12-16-5-8-18-19(11-16)24-29-23-18)14-21(28)9-2-10-26(20(21)27)13-15-3-6-17(22)7-4-15/h3-8,11,28H,2,9-10,12-14H2,1H3
• InChIKey: HRSGHWYMLCVNEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}-1-(4-fluorobenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6733099
• LogD (pH = 7.4): 1.0655277
• Log P: 2.2538428
• 摩尔折射率: 106.75 cm^3
• 极化性: 41.429424 Å^3
• 极化表面积: 82.7 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: 2.31
• LOG S: -4.08
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6