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

• ChemBase编号: 623196
• 分子式: C30H38N4O5S
• 平均质量: 566.71152
• 单一同位素质量: 566.25629134
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C30H38N4O5S/c1-37-29-9-8-28(20-30(29)38-2)40(35,36)34-13-10-26(11-14-34)39-27-7-3-5-24(19-27)22-32-15-17-33(18-16-32)23-25-6-4-12-31-21-25/h3-9,12,19-21,26H,10-11,13-18,22-23H2,1-2H3
• InChIKey: XJNXKXOOPGDDSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.36482978
• LogD (pH = 7.4): 2.1016824
• Log P: 2.6588144
• 摩尔折射率: 155.9684 cm^3
• 极化性: 61.4518 Å^3
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 3.66
• LOG S: -1.95
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 7