1-(furan-2-ylmethyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 628276
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCSc1nnnn1C
• InChI: InChI=1S/C15H22N6O2S/c1-20-15(17-18-19-20)24-9-6-16-14(22)12-4-2-7-21(10-12)11-13-5-3-8-23-13/h3,5,8,12H,2,4,6-7,9-11H2,1H3,(H,16,22)
• InChIKey: MJHMEXSOQSXAIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.899324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0904222
• LogD (pH = 7.4): -0.35656577
• Log P: 0.85460925
• 摩尔折射率: 105.9394 cm^3
• 极化性: 35.329597 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.25
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7