1-[(3-{[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 580915
• 分子式: C29H35FN4O3S
• 平均质量: 538.6766032
• 单一同位素质量: 538.24139022
• SMILES: S(=O)(=O)(c1cc(ccc1C)F)N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)S(=O)(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C29H35FN4O3S/c1-23-7-8-26(30)19-29(23)38(35,36)34-12-9-27(10-13-34)37-28-6-2-4-24(18-28)21-32-14-16-33(17-15-32)22-25-5-3-11-31-20-25/h2-8,11,18-20,27H,9-10,12-17,21-22H2,1H3
• InChIKey: NONLPRAQAPLNID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(3-{[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[3-({1-[(5-fluoro-2-methylphenyl)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): 1.3362956
• LogD (pH = 7.4): 3.0731483
• Log P: 3.6302803
• 摩尔折射率: 148.2996 cm^3
• 极化性: 57.83367 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: 4.44
• LOG S: -3.01
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7