1-(pyridin-3-ylmethyl)-4-[(3-{[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperazine

• ChemBase编号: 690543
• 分子式: C26H31N5O2S
• 平均质量: 477.62164
• 单一同位素质量: 477.21984626
• SMILES: c1(C(=O)N2CCC(Oc3cc(CN4CCN(Cc5cnccc5)CC4)ccc3)CC2)scnc1
• Canonical SMILES: O=C(c1cncs1)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C26H31N5O2S/c32-26(25-17-28-20-34-25)31-9-6-23(7-10-31)33-24-5-1-3-21(15-24)18-29-11-13-30(14-12-29)19-22-4-2-8-27-16-22/h1-5,8,15-17,20,23H,6-7,9-14,18-19H2
• InChIKey: NHDBOPRKIFFVJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-[(3-{[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperazine
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-[(3-{[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperazine
• 别名: 1-(3-pyridinylmethyl)-4-(3-{[1-(1,3-thiazol-5-ylcarbonyl)-4-piperidinyl]oxy}benzyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.28399092
• LogD (pH = 7.4): 1.4528663
• Log P: 2.0099988
• 摩尔折射率: 134.955 cm^3
• 极化性: 51.76808 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.21
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7