1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one

• ChemBase编号: 596251
• 分子式: C19H28FN3OS
• 平均质量: 365.5085232
• 单一同位素质量: 365.19371175
• SMILES: N1(C(=O)CSCCN2CCCC2)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CSCCN1CCCC1
• InChI: InChI=1S/C19H28FN3OS/c20-18-5-3-4-17(14-18)15-22-8-10-23(11-9-22)19(24)16-25-13-12-21-6-1-2-7-21/h3-5,14H,1-2,6-13,15-16H2
• InChIKey: CVTGCIWXIFLROM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethanone
• 别名: 1-(3-fluorobenzyl)-4-({[2-(1-pyrrolidinyl)ethyl]thio}acetyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8609178
• LogD (pH = 7.4): 0.40964416
• Log P: 1.9096897
• 摩尔折射率: 103.3819 cm^3
• 极化性: 39.78626 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.33
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7