N-cyclopropyl-1-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 579347
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)ncsc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ncsc1)NC1CC1
• InChI: InChI=1S/C18H26N4O2S/c23-17(20-14-3-4-14)13-2-1-7-22(10-13)15-5-8-21(9-6-15)18(24)16-11-25-12-19-16/h11-15H,1-10H2,(H,20,23)
• InChIKey: KHZGHSUWCLYNHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(1,3-thiazol-4-ylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.509028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8874521
• LogD (pH = 7.4): -1.4913166
• Log P: 0.45400357
• 摩尔折射率: 97.3753 cm^3
• 极化性: 37.327602 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.01
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4