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

• ChemBase编号: 653634
• 分子式: C14H25N5
• 平均质量: 263.3818
• 单一同位素质量: 263.21099583
• SMILES: n1(c(nnc1C1CCN(CC1)C)CN1CCCC1)C
• Canonical SMILES: CN1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C14H25N5/c1-17-9-5-12(6-10-17)14-16-15-13(18(14)2)11-19-7-3-4-8-19/h12H,3-11H2,1-2H3
• InChIKey: LHHYZFCUFGLQLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-methyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-methyl-4-[4-methyl-5-(pyrrolidin-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): -4.2844496
• LogD (pH = 7.4): -1.131423
• Log P: 0.14805144
• 摩尔折射率: 79.7034 cm^3
• 极化性: 29.794884 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -0.9
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3