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

• ChemBase编号: 755710
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1CCC(CC1)C(C)C)O
• Canonical SMILES: CC(C1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H31FN2O2/c1-16(2)18-8-12-23(13-9-18)15-21(26)10-3-11-24(20(21)25)14-17-4-6-19(22)7-5-17/h4-7,16,18,26H,3,8-15H2,1-2H3
• InChIKey: TUDWFWQLTRINHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.454457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37258267
• LogD (pH = 7.4): 0.7796907
• Log P: 3.04832
• 摩尔折射率: 101.9008 cm^3
• 极化性: 39.50021 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 4.19
• LOG S: -3.53
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4