1-methyl-4-(1-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}ethyl)piperazine

• ChemBase编号: 449090
• 分子式: C20H37N5
• 平均质量: 347.54128
• 单一同位素质量: 347.30489621
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C20H37N5/c1-5-8-25-18(3)20(15-21-25)16-23-9-6-19(7-10-23)17(2)24-13-11-22(4)12-14-24/h15,17,19H,5-14,16H2,1-4H3
• InChIKey: UVTUCMBLUIAPOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}ethyl)piperazine
• IUPAC传统名: 1-methyl-4-(1-{1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl}ethyl)piperazine
• 别名: 1-methyl-4-(1-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}ethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8664067
• LogD (pH = 7.4): -0.87721324
• Log P: 2.1724958
• 摩尔折射率: 118.6644 cm^3
• 极化性: 41.420033 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.02
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 6