1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[4-(methoxymethyl)piperidin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 554251
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1CCC(CC1)COC)O
• Canonical SMILES: COCC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H29FN2O3/c1-26-14-17-7-11-22(12-8-17)15-20(25)9-2-10-23(19(20)24)13-16-3-5-18(21)6-4-16/h3-6,17,25H,2,7-15H2,1H3
• InChIKey: FQVAQCGSFHWEQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[4-(methoxymethyl)piperidin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[4-(methoxymethyl)piperidin-1-yl]methyl}piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-{[4-(methoxymethyl)-1-piperidinyl]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.448576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7643093
• LogD (pH = 7.4): -0.4241556
• Log P: 1.6011338
• 摩尔折射率: 99.3541 cm^3
• 极化性: 38.373486 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.73
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5