1-(furan-3-ylmethyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 650240
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(Cc2cocc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cocc1)CN1CCCCC1
• InChI: InChI=1S/C19H29N5O/c1-22-18(14-23-8-3-2-4-9-23)20-21-19(22)17-6-5-10-24(13-17)12-16-7-11-25-15-16/h7,11,15,17H,2-6,8-10,12-14H2,1H3
• InChIKey: UGMDMCMETYITNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(furan-3-ylmethyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(3-furylmethyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6114976
• LogD (pH = 7.4): 0.46125236
• Log P: 1.6132462
• 摩尔折射率: 101.2764 cm^3
• 极化性: 38.09251 Å^3
• 极化表面积: 50.33 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: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.56
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5