1-[(3-{[1-(3-fluorobenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 862175
• 分子式: C28H33FN4O3S
• 平均质量: 524.6500232
• 单一同位素质量: 524.22574016
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C28H33FN4O3S/c29-25-6-2-8-28(19-25)37(34,35)33-12-9-26(10-13-33)36-27-7-1-4-23(18-27)21-31-14-16-32(17-15-31)22-24-5-3-11-30-20-24/h1-8,11,18-20,26H,9-10,12-17,21-22H2
• InChIKey: SNBDPSSHSICAQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[1-(3-fluorobenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(3-{[1-(3-fluorobenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[3-({1-[(3-fluorophenyl)sulfonyl]-4-piperidinyl}oxy)benzyl]-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.82287425
• LogD (pH = 7.4): 2.559727
• Log P: 3.116859
• 摩尔折射率: 143.2584 cm^3
• 极化性: 56.069103 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.94
• LOG S: -3.08
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7