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

• ChemBase编号: 652451
• 分子式: C22H32FN3O2
• 平均质量: 389.5067832
• 单一同位素质量: 389.2478555
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1CCC(N2CCCC2)CC1)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CN1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C22H32FN3O2/c23-19-6-4-18(5-7-19)16-26-13-3-10-22(28,21(26)27)17-24-14-8-20(9-15-24)25-11-1-2-12-25/h4-7,20,28H,1-3,8-17H2
• InChIKey: JNIMPDDQIUIAEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.794907
• LogD (pH = 7.4): -1.6487311
• Log P: 1.4747534
• 摩尔折射率: 109.0527 cm^3
• 极化性: 42.143246 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: 2.29
• LOG S: -2.25
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5