N-{[1-(1-methylpiperidin-4-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}cyclopropanamine

• ChemBase编号: 368988
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n1n(c(nc1C1COCC1)CNC1CC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CNC1CC1)C1COCC1
• InChI: InChI=1S/C16H27N5O/c1-20-7-4-14(5-8-20)21-15(10-17-13-2-3-13)18-16(19-21)12-6-9-22-11-12/h12-14,17H,2-11H2,1H3
• InChIKey: UYLRMXWCZXADQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methylpiperidin-4-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}cyclopropanamine
• IUPAC传统名: N-{[2-(1-methylpiperidin-4-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl}cyclopropanamine
• 别名: N-{[1-(1-methylpiperidin-4-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]methyl}cyclopropanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.417351
• LogD (pH = 7.4): -1.1133448
• Log P: 0.3754666
• 摩尔折射率: 97.9929 cm^3
• 极化性: 33.43666 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: -0.13
• LOG S: -0.31
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 5