N-cyclopropyl-1-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 444284
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)c(nns1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1snnc1C)NC1CC1
• InChI: InChI=1S/C18H27N5O2S/c1-12-16(26-21-20-12)18(25)22-9-6-15(7-10-22)23-8-2-3-13(11-23)17(24)19-14-4-5-14/h13-15H,2-11H2,1H3,(H,19,24)
• InChIKey: IRAWSIKDEMYHBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.464238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.067921
• LogD (pH = 7.4): -1.6481375
• Log P: 0.26190767
• 摩尔折射率: 101.2125 cm^3
• 极化性: 38.270668 Å^3
• 极化表面积: 78.43 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: -0.3
• LOG S: -3.01
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4