1-(furan-2-ylmethyl)-N-methyl-N-(thian-4-yl)piperidine-3-carboxamide

• ChemBase编号: 559415
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N(C1CCSCC1)C
• Canonical SMILES: O=C(N(C1CCSCC1)C)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H26N2O2S/c1-18(15-6-10-22-11-7-15)17(20)14-4-2-8-19(12-14)13-16-5-3-9-21-16/h3,5,9,14-15H,2,4,6-8,10-13H2,1H3
• InChIKey: XHRWZQRPDKQTQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-methyl-N-(thian-4-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-methyl-N-(thian-4-yl)piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.2270793
• LogD (pH = 7.4): 0.5126535
• Log P: 1.6969771
• 摩尔折射率: 91.2882 cm^3
• 极化性: 35.46891 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.94
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4