{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 776140
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: n1(ncc(c1)CN(CC1CCN(Cc2oc(cc2)C)CC1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C24H32N4O2/c1-19-8-9-22(30-19)18-27-12-10-20(11-13-27)15-26(2)16-21-14-25-28(17-21)23-6-4-5-7-24(23)29-3/h4-9,14,17,20H,10-13,15-16,18H2,1-3H3
• InChIKey: BUKSXJMXKIMALG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: {[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: 1-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8682766
• LogD (pH = 7.4): 0.45788226
• Log P: 3.3144777
• 摩尔折射率: 121.8479 cm^3
• 极化性: 47.055855 Å^3
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.42
• LOG S: -3.78
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 7