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

• ChemBase编号: 540866
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: c1(c(nn(c1)CCC)C)CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: CCCn1nc(c(c1)CN(CC1CCN(CC1)CCc1ccc(cc1)OC)C)C
• InChI: InChI=1S/C24H38N4O/c1-5-13-28-19-23(20(2)25-28)18-26(3)17-22-11-15-27(16-12-22)14-10-21-6-8-24(29-4)9-7-21/h6-9,19,22H,5,10-18H2,1-4H3
• InChIKey: XLAQWKZQOVTYEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5833051
• LogD (pH = 7.4): 0.47873467
• Log P: 3.696073
• 摩尔折射率: 133.4681 cm^3
• 极化性: 47.134842 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 3.89
• LOG S: -3.57
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7