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

• ChemBase编号: 718211
• 分子式: C29H36N4O3S
• 平均质量: 520.68614
• 单一同位素质量: 520.25081203
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C29H36N4O3S/c1-24-7-9-29(10-8-24)37(34,35)33-14-11-27(12-15-33)36-28-6-2-4-25(20-28)22-31-16-18-32(19-17-31)23-26-5-3-13-30-21-26/h2-10,13,20-21,27H,11-12,14-19,22-23H2,1H3
• InChIKey: RZEVHYBWMQTFSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(3-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[3-({1-[(4-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): 1.1935937
• LogD (pH = 7.4): 2.9304464
• Log P: 3.4875784
• 摩尔折射率: 148.0832 cm^3
• 极化性: 58.178165 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: 4.3
• LOG S: -3.31
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7