{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 518534
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C24H32N4O2/c1-18-4-7-23(30-18)17-28-12-10-19(11-13-28)15-27(2)16-21-14-25-26-24(21)20-5-8-22(29-3)9-6-20/h4-9,14,19H,10-13,15-17H2,1-3H3,(H,25,26)
• InChIKey: AXGKBJCJMIPPCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: {[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: 1-[3-(4-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

• Acid pKa: 14.527715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.867784
• LogD (pH = 7.4): 0.0046815216
• Log P: 3.565919
• 摩尔折射率: 121.9378 cm^3
• 极化性: 47.74075 Å^3
• 极化表面积: 57.53 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: 5
• 质子供体: 1
• Log P: 4.04
• LOG S: -2.63
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 7