1-cyclopropyl-N-(furan-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 562361
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(CC(C(=O)N(Cc2sccc2)Cc2occc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)N(Cc1cccs1)Cc1ccco1
• InChI: InChI=1S/C19H22N2O3S/c22-18-8-5-14(11-21(18)15-6-7-15)19(23)20(12-16-3-1-9-24-16)13-17-4-2-10-25-17/h1-4,9-10,14-15H,5-8,11-13H2
• InChIKey: MFSHZKQIMWKSSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-(furan-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-(furan-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-(2-furylmethyl)-6-oxo-N-(2-thienylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9953355
• LogD (pH = 7.4): 1.9953357
• Log P: 1.9953357
• 摩尔折射率: 95.1743 cm^3
• 极化性: 36.69143 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.16
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6