1-(furan-2-ylmethyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 762055
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: n1nc(sc1CCNC(=O)C1CCN(Cc2occc2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H22N4O2S/c1-12-18-19-15(23-12)4-7-17-16(21)13-5-8-20(9-6-13)11-14-3-2-10-22-14/h2-3,10,13H,4-9,11H2,1H3,(H,17,21)
• InChIKey: DEVDWHVBFAGSSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.770531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3338876
• LogD (pH = 7.4): -0.5630272
• Log P: 0.39749643
• 摩尔折射率: 90.5033 cm^3
• 极化性: 34.085926 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.17
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6