3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)pyrrolidin-3-ol

• ChemBase编号: 672297
• 分子式: C14H24N4OS
• 平均质量: 296.43156
• 单一同位素质量: 296.16708241
• SMILES: n1c(csc1C)CN1CCN(CC2(CCNC2)O)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)CC1(O)CNCC1
• InChI: InChI=1S/C14H24N4OS/c1-12-16-13(9-20-12)8-17-4-6-18(7-5-17)11-14(19)2-3-15-10-14/h9,15,19H,2-8,10-11H2,1H3
• InChIKey: VXQWAFKLHFMTNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.016064
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.932935
• LogD (pH = 7.4): -3.5615005
• Log P: -0.55744326
• 摩尔折射率: 81.2506 cm^3
• 极化性: 32.023205 Å^3
• 极化表面积: 51.63 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: 2
• Log P: -1.08
• LOG S: 0.53
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 4