methyl 2-{[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]sulfonyl}benzoate

• ChemBase编号: 620553
• 分子式: C30H36N4O5S
• 平均质量: 564.69564
• 单一同位素质量: 564.24064127
• SMILES: S(=O)(=O)(c1c(C(=O)OC)cccc1)N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C30H36N4O5S/c1-38-30(35)28-9-2-3-10-29(28)40(36,37)34-14-11-26(12-15-34)39-27-8-4-6-24(20-27)22-32-16-18-33(19-17-32)23-25-7-5-13-31-21-25/h2-10,13,20-21,26H,11-12,14-19,22-23H2,1H3
• InChIKey: RDICLWJVFRJDPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]sulfonyl}benzoate
• IUPAC传统名: methyl 2-[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-ylsulfonyl]benzoate
• 别名: methyl 2-{[4-(3-{[4-(3-pyridinylmethyl)-1-piperazinyl]methyl}phenoxy)-1-piperidinyl]sulfonyl}benzoate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.6836493
• LogD (pH = 7.4): 2.420502
• Log P: 2.977634
• 摩尔折射率: 155.0673 cm^3
• 极化性: 60.839493 Å^3
• 极化表面积: 92.28 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: 3.77
• LOG S: -3.78
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 8