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

• ChemBase编号: 565112
• 分子式: C21H28FN3S
• 平均质量: 373.5305232
• 单一同位素质量: 373.19879713
• SMILES: c1(cc(sc1)CN1CCN(Cc2cc(F)ccc2)CC1)CN1CCCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C21H28FN3S/c22-20-5-3-4-18(12-20)14-24-8-10-25(11-9-24)16-21-13-19(17-26-21)15-23-6-1-2-7-23/h3-5,12-13,17H,1-2,6-11,14-16H2
• InChIKey: DDBHDLORJAXBOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1710616
• LogD (pH = 7.4): 2.1160934
• Log P: 3.8890128
• 摩尔折射率: 108.4534 cm^3
• 极化性: 41.59322 Å^3
• 极化表面积: 9.72 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: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.75
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6