1-(4-methoxyphenyl)-4-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}piperazine

• ChemBase编号: 670083
• 分子式: C24H37N5O
• 平均质量: 411.58348
• 单一同位素质量: 411.29981083
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C24H37N5O/c1-4-11-29-20(2)21(17-25-29)18-26-12-5-6-23(19-26)28-15-13-27(14-16-28)22-7-9-24(30-3)10-8-22/h7-10,17,23H,4-6,11-16,18-19H2,1-3H3
• InChIKey: HDRUEAVMUVVGGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-4-{1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(4-methoxyphenyl)-4-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2857765
• LogD (pH = 7.4): 2.0671425
• Log P: 3.486172
• 摩尔折射率: 136.1685 cm^3
• 极化性: 47.610863 Å^3
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.36
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 4