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

• ChemBase编号: 338411
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1(c(nnc1C1CCN(Cc2occc2)CC1)CN1CCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccco1)CN1CCCCC1
• InChI: InChI=1S/C19H29N5O/c1-22-18(15-23-9-3-2-4-10-23)20-21-19(22)16-7-11-24(12-8-16)14-17-6-5-13-25-17/h5-6,13,16H,2-4,7-12,14-15H2,1H3
• InChIKey: OHFGWAOAKVODAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2-furylmethyl)-4-[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): -2.7216911
• LogD (pH = 7.4): 0.38372046
• Log P: 1.3773398
• 摩尔折射率: 101.3079 cm^3
• 极化性: 38.093575 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: 2.08
• LOG S: -2.47
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5