3-(3-fluorophenyl)-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-one

• ChemBase编号: 328837
• 分子式: C20H24FN3OS
• 平均质量: 373.4874632
• 单一同位素质量: 373.16241162
• SMILES: N1(C(C(=O)NCC1)c1cc(F)ccc1)Cc1scc(c1)CN1CCCC1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C20H24FN3OS/c21-17-5-3-4-16(11-17)19-20(25)22-6-9-24(19)13-18-10-15(14-26-18)12-23-7-1-2-8-23/h3-5,10-11,14,19H,1-2,6-9,12-13H2,(H,22,25)
• InChIKey: XXLRGZMMYWKBRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.116089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22175054
• LogD (pH = 7.4): 1.5627891
• Log P: 2.9770412
• 摩尔折射率: 102.9831 cm^3
• 极化性: 39.444843 Å^3
• 极化表面积: 35.58 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: 1.19
• LOG S: -2.94
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5