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

• ChemBase编号: 735246
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: n1n(cc(n1)CN(CC1OCCC1)C)C1CCNCC1
• Canonical SMILES: CN(Cc1nnn(c1)C1CCNCC1)CC1CCCO1
• InChI: InChI=1S/C14H25N5O/c1-18(11-14-3-2-8-20-14)9-12-10-19(17-16-12)13-4-6-15-7-5-13/h10,13-15H,2-9,11H2,1H3
• InChIKey: PYMJSJONEKIMFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(oxolan-2-ylmethyl){[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}amine
• IUPAC传统名: methyl(oxolan-2-ylmethyl){[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]methyl}amine
• 别名: N-methyl-1-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3412204
• LogD (pH = 7.4): -2.581581
• Log P: 0.10544591
• 摩尔折射率: 89.75 cm^3
• 极化性: 30.566612 Å^3
• 极化表面积: 55.21 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: -0.4
• LOG S: 0.12
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 5