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

• ChemBase编号: 686603
• 分子式: C17H31N5
• 平均质量: 305.46154
• 单一同位素质量: 305.25794602
• SMILES: n1(c(nnc1C1CCN(CC1)C(C)C)CN1CCCCC1)C
• Canonical SMILES: CC(N1CCC(CC1)c1nnc(n1C)CN1CCCCC1)C
• InChI: InChI=1S/C17H31N5/c1-14(2)22-11-7-15(8-12-22)17-19-18-16(20(17)3)13-21-9-5-4-6-10-21/h14-15H,4-13H2,1-3H3
• InChIKey: LUOQTWKLNZKNTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(propan-2-yl)piperidine
• IUPAC传统名: 1-isopropyl-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-isopropyl-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): -3.2795992
• LogD (pH = 7.4): -0.37087908
• Log P: 1.366003
• 摩尔折射率: 93.4718 cm^3
• 极化性: 35.3225 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.44
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4