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

• ChemBase编号: 398158
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: n1c(cc([nH]1)CC(C)C)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1n[nH]c(c1)CC(C)C)C
• InChI: InChI=1S/C24H38N4O/c1-19(2)14-22-15-23(26-25-22)18-27(3)16-21-6-5-12-28(17-21)13-11-20-7-9-24(29-4)10-8-20/h7-10,15,19,21H,5-6,11-14,16-18H2,1-4H3,(H,25,26)
• InChIKey: CEAGEJIYAWAGTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl){[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl){[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}amine
• 别名: 1-(5-isobutyl-1H-pyrazol-3-yl)-N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.354783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2739692
• LogD (pH = 7.4): 1.8388466
• Log P: 4.1383967
• 摩尔折射率: 122.5903 cm^3
• 极化性: 47.21928 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 4.49
• LOG S: -3.83
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8