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

• ChemBase编号: 452076
• 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)c1c2c(ccc1)cccc2
• Canonical SMILES: O=S(=O)(c1cccc2c1cccc2)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C32H36N4O3S/c37-40(38,32-12-4-9-28-8-1-2-11-31(28)32)36-16-13-29(14-17-36)39-30-10-3-6-26(22-30)24-34-18-20-35(21-19-34)25-27-7-5-15-33-23-27/h1-12,15,22-23,29H,13-14,16-21,24-25H2
• InChIKey: FNFHXZUKKHNACD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[1-(naphthalene-1-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(3-{[1-(naphthalene-1-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-(3-{[1-(1-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: 63.950825 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: -3.52
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7