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

• ChemBase编号: 336825
• 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)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C28H33FN4O3S/c29-25-6-8-28(9-7-25)37(34,35)33-13-10-26(11-14-33)36-27-5-1-3-23(19-27)21-31-15-17-32(18-16-31)22-24-4-2-12-30-20-24/h1-9,12,19-20,26H,10-11,13-18,21-22H2
• InChIKey: MPNUWIPCTHBHAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[1-(4-fluorobenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(3-{[1-(4-fluorobenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[3-({1-[(4-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: 56.068333 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