2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-amine

• ChemBase编号: 482251
• 分子式: C15H28N6
• 平均质量: 292.42302
• 单一同位素质量: 292.23754493
• SMILES: n1(c(nnc1C1CCN(CC1)CCN)CN1CCCC1)C
• Canonical SMILES: NCCN1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C15H28N6/c1-19-14(12-21-7-2-3-8-21)17-18-15(19)13-4-9-20(10-5-13)11-6-16/h13H,2-12,16H2,1H3
• InChIKey: FKKGGMAEIWBNOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanamine
• 别名: (2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.0802984
• LogD (pH = 7.4): -2.8348057
• Log P: -0.6489324
• 摩尔折射率: 87.6532 cm^3
• 极化性: 33.16371 Å^3
• 极化表面积: 63.21 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: 1
• Log P: 0.24
• LOG S: -0.53
• 极化表面积: 63.21 Å^2
• 可自由旋转的化学键: 5