1-[(3-fluorophenyl)methyl]-3-{[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 550580
• 分子式: C28H34FN3O2
• 平均质量: 463.5868632
• 单一同位素质量: 463.26350556
• SMILES: n1(c(=O)c(cc2c1ccc(c2)C)CN1CCC(N2CCC(CC2)O)CC1)Cc1cc(F)ccc1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1cc2cc(C)ccc2n(c1=O)Cc1cccc(c1)F
• InChI: InChI=1S/C28H34FN3O2/c1-20-5-6-27-22(15-20)17-23(28(34)32(27)18-21-3-2-4-24(29)16-21)19-30-11-7-25(8-12-30)31-13-9-26(33)10-14-31/h2-6,15-17,25-26,33H,7-14,18-19H2,1H3
• InChIKey: TVWDULPWYFTDJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-3-{[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-3-{[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}-6-methylquinolin-2-one
• 别名: 1-(3-fluorobenzyl)-3-[(4-hydroxy-1,4'-bipiperidin-1'-yl)methyl]-6-methyl-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 15.179261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.732007
• LogD (pH = 7.4): 0.54779285
• Log P: 3.0101964
• 摩尔折射率: 135.2993 cm^3
• 极化性: 51.468513 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.07
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 5