{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 686018
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C27H36N4O2/c1-30(20-24-17-28-29-27(24)23-10-12-25(32-2)13-11-23)18-21-7-6-15-31(19-21)16-14-22-8-4-5-9-26(22)33-3/h4-5,8-13,17,21H,6-7,14-16,18-20H2,1-3H3,(H,28,29)
• InChIKey: LELLUXQOOMUSBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.527717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0270556
• LogD (pH = 7.4): 1.6777735
• Log P: 4.4786577
• 摩尔折射率: 135.5166 cm^3
• 极化性: 53.425636 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.43
• LOG S: -4.13
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 8