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

• ChemBase编号: 534244
• 分子式: C18H32N4OS
• 平均质量: 352.53788
• 单一同位素质量: 352.22968266
• SMILES: n1c(csc1C)CN1CCN(CC(CN2CCOCC2)(C)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C18H32N4OS/c1-16-19-17(13-24-16)12-20-4-6-21(7-5-20)14-18(2,3)15-22-8-10-23-11-9-22/h13H,4-12,14-15H2,1-3H3
• InChIKey: PYGZMSWHKYSFPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.931103
• LogD (pH = 7.4): 0.5446933
• Log P: 1.4568706
• 摩尔折射率: 100.496 cm^3
• 极化性: 39.45461 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.48
• LOG S: -1.17
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 6