1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(oxolan-3-ylmethyl)piperazine

• ChemBase编号: 478713
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: n1c(csc1C)CN1CCN(CC2COCC2)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C14H23N3OS/c1-12-15-14(11-19-12)9-17-5-3-16(4-6-17)8-13-2-7-18-10-13/h11,13H,2-10H2,1H3
• InChIKey: ONKVOMAFVZCTKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(oxolan-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(oxolan-3-ylmethyl)piperazine
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(tetrahydrofuran-3-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3338351
• LogD (pH = 7.4): -0.6095894
• Log P: 0.6438665
• 摩尔折射率: 78.3714 cm^3
• 极化性: 30.566275 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: -0.19
• LOG S: -0.08
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4