N-(6-phenoxypyridin-3-yl)-1-(1,2,3-thiadiazole-4-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 552563
• 分子式: C20H19N5O3S
• 平均质量: 409.46156
• 单一同位素质量: 409.12086049
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3cnc(Oc4ccccc4)cc3)CC2)nnsc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1csnn1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C20H19N5O3S/c26-19(14-8-10-25(11-9-14)20(27)17-13-29-24-23-17)22-15-6-7-18(21-12-15)28-16-4-2-1-3-5-16/h1-7,12-14H,8-11H2,(H,22,26)
• InChIKey: GAQJBVRMJFBYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-phenoxypyridin-3-yl)-1-(1,2,3-thiadiazole-4-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-(6-phenoxypyridin-3-yl)-1-(1,2,3-thiadiazole-4-carbonyl)piperidine-4-carboxamide
• 别名: N-(6-phenoxy-3-pyridinyl)-1-(1,2,3-thiadiazol-4-ylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.890324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6302953
• LogD (pH = 7.4): 2.6303096
• Log P: 2.630311
• 摩尔折射率: 109.9124 cm^3
• 极化性: 40.71949 Å^3
• 极化表面积: 97.31 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: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -4.97
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5