1-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 461037
• 分子式: C17H21N5O2S2
• 平均质量: 391.51094
• 单一同位素质量: 391.11366694
• SMILES: s1c(nnc1NC(=O)NCC1CCN(C(=O)C2CC2)CC1)c1sccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1cccs1)NCC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C17H21N5O2S2/c23-15(12-3-4-12)22-7-5-11(6-8-22)10-18-16(24)19-17-21-20-14(26-17)13-2-1-9-25-13/h1-2,9,11-12H,3-8,10H2,(H2,18,19,21,24)
• InChIKey: PLNVEOPPCITFJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-{[1-(cyclopropylcarbonyl)piperidin-4-yl]methyl}-N'-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.2877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8563914
• LogD (pH = 7.4): 1.8558644
• Log P: 1.8563986
• 摩尔折射率: 113.2299 cm^3
• 极化性: 38.644054 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.18
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5