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

• ChemBase编号: 727412
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: n1(ncc(c1)CN(CC1CCN(CCc2c(OC)cccc2)CC1)C)C(C)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C23H36N4O/c1-19(2)27-18-21(15-24-27)17-25(3)16-20-9-12-26(13-10-20)14-11-22-7-5-6-8-23(22)28-4/h5-8,15,18-20H,9-14,16-17H2,1-4H3
• InChIKey: HTSQSUXFPPMLMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(1-isopropylpyrazol-4-yl)methyl]({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: 1-(1-isopropyl-1H-pyrazol-4-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.707252
• LogD (pH = 7.4): 0.4821188
• Log P: 3.4587555
• 摩尔折射率: 128.7714 cm^3
• 极化性: 45.373295 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.36
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7