2-(1H-pyrazol-1-yl)-1-{3-[4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxymethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 431831
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: C(=O)(N1CC(COc2ccc(CN3Cc4c(CC3)cccc4)cc2)CCC1)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccc(cc1)CN1CCc2c(C1)cccc2)Cn1cccn1
• InChI: InChI=1S/C27H32N4O2/c32-27(20-31-15-4-13-28-31)30-14-3-5-23(18-30)21-33-26-10-8-22(9-11-26)17-29-16-12-24-6-1-2-7-25(24)19-29/h1-2,4,6-11,13,15,23H,3,5,12,14,16-21H2
• InChIKey: RMWXLZXGRBAZJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-yl)-1-{3-[4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxymethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxymethyl]piperidin-1-yl}-2-(pyrazol-1-yl)ethanone
• 别名: 2-(4-{[1-(1H-pyrazol-1-ylacetyl)-3-piperidinyl]methoxy}benzyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9103208
• LogD (pH = 7.4): 2.6748173
• Log P: 3.3796258
• 摩尔折射率: 141.8299 cm^3
• 极化性: 50.298027 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.37
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7