dimethyl[(4-methyl-5-{1-[(5-propylfuran-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 511576
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n1(c(nnc1C1CCN(Cc2oc(cc2)CCC)CC1)CN(C)C)C
• Canonical SMILES: CCCc1ccc(o1)CN1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C19H31N5O/c1-5-6-16-7-8-17(25-16)13-24-11-9-15(10-12-24)19-21-20-18(23(19)4)14-22(2)3/h7-8,15H,5-6,9-14H2,1-4H3
• InChIKey: YXEXUKWGFGGCCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-methyl-5-{1-[(5-propylfuran-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-methyl-5-{1-[(5-propylfuran-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(5-propyl-2-furyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0876002
• LogD (pH = 7.4): 0.7086877
• Log P: 1.6936262
• 摩尔折射率: 103.4406 cm^3
• 极化性: 38.74463 Å^3
• 极化表面积: 50.33 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: 0
• Log P: 2.34
• LOG S: -2.71
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 7