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

• ChemBase编号: 354001
• 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(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: CCCn1nc(c(c1)CN(CC1CCCN(C1)CCc1ccccc1OC)C)C
• InChI: InChI=1S/C24H38N4O/c1-5-13-28-19-23(20(2)25-28)18-26(3)16-21-9-8-14-27(17-21)15-12-22-10-6-7-11-24(22)29-4/h6-7,10-11,19,21H,5,8-9,12-18H2,1-4H3
• InChIKey: UPGNWDBUUYGKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(3-methyl-1-propylpyrazol-4-yl)methyl]amine
• 别名: ({1-[2-(2-methoxyphenyl)ethyl]-3-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): -1.3717256
• LogD (pH = 7.4): 1.360088
• Log P: 3.73763
• 摩尔折射率: 133.3693 cm^3
• 极化性: 47.136395 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: -3.81
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7