N-{[1-(thiophen-3-ylmethyl)piperidin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 560573
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: C(=O)(c1occc1)NCC1CN(Cc2cscc2)CCC1
• Canonical SMILES: O=C(c1ccco1)NCC1CCCN(C1)Cc1ccsc1
• InChI: InChI=1S/C16H20N2O2S/c19-16(15-4-2-7-20-15)17-9-13-3-1-6-18(10-13)11-14-5-8-21-12-14/h2,4-5,7-8,12-13H,1,3,6,9-11H2,(H,17,19)
• InChIKey: FFSVSTJJXVQUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(thiophen-3-ylmethyl)piperidin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[1-(thiophen-3-ylmethyl)piperidin-3-yl]methyl}furan-2-carboxamide
• 别名: N-{[1-(3-thienylmethyl)-3-piperidinyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.025768
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7549922
• LogD (pH = 7.4): 0.9915612
• Log P: 2.1416874
• 摩尔折射率: 84.3127 cm^3
• 极化性: 31.976515 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.21
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5