1-[(3-fluorophenyl)methyl]-4-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperazine

• ChemBase编号: 749057
• 分子式: C18H22FN3S
• 平均质量: 331.4507832
• 单一同位素质量: 331.15184694
• SMILES: N1(c2ncc(cc2)CSC)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CSCc1ccc(nc1)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H22FN3S/c1-23-14-16-5-6-18(20-12-16)22-9-7-21(8-10-22)13-15-3-2-4-17(19)11-15/h2-6,11-12H,7-10,13-14H2,1H3
• InChIKey: RFVFJKFNBCCAIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperazine
• 别名: 1-(3-fluorobenzyl)-4-{5-[(methylthio)methyl]-2-pyridinyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3648028
• LogD (pH = 7.4): 3.8723812
• Log P: 4.0433984
• 摩尔折射率: 97.0178 cm^3
• 极化性: 36.555637 Å^3
• 极化表面积: 19.37 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: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.98
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5