1-[(3-{[1-(naphthalene-2-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 775109
• 分子式: C32H36N4O3S
• 平均质量: 556.71824
• 单一同位素质量: 556.25081203
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1)c1cc2c(cc1)cccc2
• Canonical SMILES: O=S(=O)(c1ccc2c(c1)cccc2)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C32H36N4O3S/c37-40(38,32-11-10-28-7-1-2-8-29(28)22-32)36-15-12-30(13-16-36)39-31-9-3-5-26(21-31)24-34-17-19-35(20-18-34)25-27-6-4-14-33-23-27/h1-11,14,21-23,30H,12-13,15-20,24-25H2
• InChIKey: CKHHPKGHHXBZAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[1-(naphthalene-2-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(3-{[1-(naphthalene-2-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-(3-{[1-(2-naphthylsulfonyl)-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): 1.6696491
• LogD (pH = 7.4): 3.4065018
• Log P: 3.9636338
• 摩尔折射率: 159.4922 cm^3
• 极化性: 63.946514 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: 4.97
• LOG S: -3.99
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7