1-(cyclopropylmethyl)-3-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-3-hydroxypiperidin-2-one

• ChemBase编号: 432838
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN1CCN(c2ccc(cc2)F)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCN(CC1)c1ccc(cc1)F)CC1CC1
• InChI: InChI=1S/C20H28FN3O2/c21-17-4-6-18(7-5-17)23-12-10-22(11-13-23)15-20(26)8-1-9-24(19(20)25)14-16-2-3-16/h4-7,16,26H,1-3,8-15H2
• InChIKey: DMEFUAGVDQRNFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-3-hydroxypiperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.442813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5727814
• LogD (pH = 7.4): 1.1983827
• Log P: 1.973691
• 摩尔折射率: 99.9386 cm^3
• 极化性: 38.092922 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.07
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5