2-(2-phenyl-1,3-thiazol-4-yl)-1-[4-(3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 479315
• 分子式: C32H35N5O2S
• 平均质量: 553.7176
• 单一同位素质量: 553.25114639
• SMILES: n1c(scc1CC(=O)N1CCC(Oc2cc(CN3CCN(c4ncccc4)CC3)ccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)c1ccccn1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C32H35N5O2S/c38-31(22-27-24-40-32(34-27)26-8-2-1-3-9-26)37-15-12-28(13-16-37)39-29-10-6-7-25(21-29)23-35-17-19-36(20-18-35)30-11-4-5-14-33-30/h1-11,14,21,24,28H,12-13,15-20,22-23H2
• InChIKey: VBIVBXYGAAWKFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-1,3-thiazol-4-yl)-1-[4-(3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-phenyl-1,3-thiazol-4-yl)-1-[4-(3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethanone
• 别名: 1-[3-({1-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-4-piperidinyl}oxy)benzyl]-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.953977
• LogD (pH = 7.4): 4.716253
• Log P: 5.02945
• 摩尔折射率: 170.1513 cm^3
• 极化性: 61.86012 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -6.71
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8