3-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}-N-(1,3,4-thiadiazol-2-yl)benzamide

• ChemBase编号: 752205
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c1(NC(=O)c2cc(CN3CCN(CC4OCCC4)CC3)ccc2)scnn1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCN(CC1)CC1CCCO1)Nc1nncs1
• InChI: InChI=1S/C19H25N5O2S/c25-18(21-19-22-20-14-27-19)16-4-1-3-15(11-16)12-23-6-8-24(9-7-23)13-17-5-2-10-26-17/h1,3-4,11,14,17H,2,5-10,12-13H2,(H,21,22,25)
• InChIKey: UJBQXQVDKMPQMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}-N-(1,3,4-thiadiazol-2-yl)benzamide
• IUPAC传统名: 3-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}-N-(1,3,4-thiadiazol-2-yl)benzamide
• 别名: 3-{[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]methyl}-N-1,3,4-thiadiazol-2-ylbenzamide

理论计算性质

JChem

• Acid pKa: 10.451542
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.78042406
• LogD (pH = 7.4): 0.9879648
• Log P: 1.7315321
• 摩尔折射率: 109.2435 cm^3
• 极化性: 40.582848 Å^3
• 极化表面积: 70.59 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: 6
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.33
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6