[1-(1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase编号: 519919
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1n(cc(n1)CN)C1CCN(Cc2oc(cc2)C2OCCCC2)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C18H27N5O2/c19-11-14-12-23(21-20-14)15-6-8-22(9-7-15)13-16-4-5-18(25-16)17-3-1-2-10-24-17/h4-5,12,15,17H,1-3,6-11,13,19H2
• InChIKey: ZWSHEFPUMKNJRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-(1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-(1-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-4-piperidinyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.209211
• LogD (pH = 7.4): -0.7902369
• Log P: 0.7449073
• 摩尔折射率: 106.981 cm^3
• 极化性: 37.024883 Å^3
• 极化表面积: 82.34 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: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -0.55
• 极化表面积: 82.34 Å^2
• 可自由旋转的化学键: 5