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

• ChemBase编号: 496567
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1CCC(Cn2nccc2)CC1)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CN1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C22H29FN4O2/c23-20-5-3-18(4-6-20)15-26-11-1-9-22(29,21(26)28)17-25-13-7-19(8-14-25)16-27-12-2-10-24-27/h2-6,10,12,19,29H,1,7-9,11,13-17H2
• InChIKey: OFRCAMZKDNYXRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.448078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4794837
• LogD (pH = 7.4): -0.118434384
• Log P: 1.8776903
• 摩尔折射率: 121.303 cm^3
• 极化性: 42.158524 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.54
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6