1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 560371
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3nccs3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1nccs1
• InChI: InChI=1S/C19H28N4O2S/c24-18(21-12-17-20-7-11-26-17)15-2-1-8-23(13-15)16-5-9-22(10-6-16)19(25)14-3-4-14/h7,11,14-16H,1-6,8-10,12-13H2,(H,21,24)
• InChIKey: CBFXWOALQWSYIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(1,3-thiazol-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.33694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0360765
• LogD (pH = 7.4): -1.6864786
• Log P: 0.32585007
• 摩尔折射率: 101.2044 cm^3
• 极化性: 39.35843 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.98
• LOG S: -2.78
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5