1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-(morpholin-3-yl)ethan-1-one

• ChemBase编号: 512837
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: n1c(csc1C)CN1CCN(C(=O)CC2NCCOC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1csc(n1)C)CC1COCCN1
• InChI: InChI=1S/C15H24N4O2S/c1-12-17-14(11-22-12)9-18-3-5-19(6-4-18)15(20)8-13-10-21-7-2-16-13/h11,13,16H,2-10H2,1H3
• InChIKey: WPPQDVNUVDOCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-(morpholin-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-(morpholin-3-yl)ethanone
• 别名: 3-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}-2-oxoethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0949435
• LogD (pH = 7.4): -1.1375251
• Log P: -0.5612842
• 摩尔折射率: 85.6273 cm^3
• 极化性: 33.64955 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.06
• LOG S: -1.97
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4