1-[3-(furan-2-yl)phenyl]-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidin-4-amine

• ChemBase编号: 634309
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c1(n(nnn1)C)SCCNC1CCN(c2cc(c3occc3)ccc2)CC1
• Canonical SMILES: Cn1nnnc1SCCNC1CCN(CC1)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C19H24N6OS/c1-24-19(21-22-23-24)27-13-9-20-16-7-10-25(11-8-16)17-5-2-4-15(14-17)18-6-3-12-26-18/h2-6,12,14,16,20H,7-11,13H2,1H3
• InChIKey: UCXLWIFJXFOQEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(furan-2-yl)phenyl]-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidin-4-amine
• IUPAC传统名: 1-[3-(furan-2-yl)phenyl]-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidin-4-amine
• 别名: 1-[3-(2-furyl)phenyl]-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50094795
• LogD (pH = 7.4): 0.6684193
• Log P: 2.6664884
• 摩尔折射率: 122.1711 cm^3
• 极化性: 42.46483 Å^3
• 极化表面积: 72.01 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: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.81
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 7