4-[4-(4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}piperidin-1-yl)benzoyl]morpholine

• ChemBase编号: 368669
• 分子式: C25H35N5O2S
• 平均质量: 469.6427
• 单一同位素质量: 469.25114639
• SMILES: n1c(csc1C)CN1CCN(C2CCN(c3ccc(C(=O)N4CCOCC4)cc3)CC2)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C1CCN(CC1)c1ccc(cc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H35N5O2S/c1-20-26-22(19-33-20)18-27-10-12-29(13-11-27)24-6-8-28(9-7-24)23-4-2-21(3-5-23)25(31)30-14-16-32-17-15-30/h2-5,19,24H,6-18H2,1H3
• InChIKey: SLOVNAQJDMVIIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}piperidin-1-yl)benzoyl]morpholine
• IUPAC传统名: 4-[4-(4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}piperidin-1-yl)benzoyl]morpholine
• 别名: 4-[4-(4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}-1-piperidinyl)benzoyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1614487
• LogD (pH = 7.4): 0.60543
• Log P: 1.6225098
• 摩尔折射率: 133.6736 cm^3
• 极化性: 50.77251 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.25
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5