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

• ChemBase编号: 427035
• 分子式: C29H36N4O4S
• 平均质量: 536.68554
• 单一同位素质量: 536.24572665
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C29H36N4O4S/c1-36-26-7-9-29(10-8-26)38(34,35)33-14-11-27(12-15-33)37-28-6-2-4-24(20-28)22-31-16-18-32(19-17-31)23-25-5-3-13-30-21-25/h2-10,13,20-21,27H,11-12,14-19,22-23H2,1H3
• InChIKey: YWAVWYIEVIVIFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.52250105
• LogD (pH = 7.4): 2.2593536
• Log P: 2.8164856
• 摩尔折射率: 149.5052 cm^3
• 极化性: 58.92855 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.97
• LOG S: -2.49
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7