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

• ChemBase编号: 512005
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1CCN(CC2CC2)CC1)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CN1CCN(CC1)CC1CC1
• InChI: InChI=1S/C21H30FN3O2/c22-19-6-4-18(5-7-19)15-25-9-1-8-21(27,20(25)26)16-24-12-10-23(11-13-24)14-17-2-3-17/h4-7,17,27H,1-3,8-16H2
• InChIKey: GDSMVEJIEASNHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2554816
• LogD (pH = 7.4): 0.4357238
• Log P: 1.8070439
• 摩尔折射率: 104.0527 cm^3
• 极化性: 40.305 Å^3
• 极化表面积: 47.02 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: 1.71
• LOG S: -2.14
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6