{[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 428839
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: n1(nccc1)c1cc(c(CN(CC2OCCC2)CC2CCN(CC2)CCOC)cc1)C
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(cc1C)n1cccn1)CC1CCCO1
• InChI: InChI=1S/C25H38N4O2/c1-21-17-24(29-11-4-10-26-29)7-6-23(21)19-28(20-25-5-3-15-31-25)18-22-8-12-27(13-9-22)14-16-30-2/h4,6-7,10-11,17,22,25H,3,5,8-9,12-16,18-20H2,1-2H3
• InChIKey: UIWHEBQZNDDWNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[2-methyl-4-(pyrazol-1-yl)phenyl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2893784
• LogD (pH = 7.4): -0.609044
• Log P: 3.3729029
• 摩尔折射率: 127.5709 cm^3
• 极化性: 49.78558 Å^3
• 极化表面积: 42.76 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: 6
• 质子供体: 0
• Log P: 3.88
• LOG S: -2.32
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 9