3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 552214
• 分子式: C26H32N2O
• 平均质量: 388.54508
• 单一同位素质量: 388.25146365
• SMILES: N1(C(=O)CCC2CCN(C3Cc4c(C3)cccc4)CC2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H32N2O/c29-26(28-16-13-21-5-1-4-8-24(21)19-28)10-9-20-11-14-27(15-12-20)25-17-22-6-2-3-7-23(22)18-25/h1-8,20,25H,9-19H2
• InChIKey: XEYGFIRAKQAOAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• 别名: 2-{3-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.95572656
• LogD (pH = 7.4): 1.8795993
• Log P: 4.4140115
• 摩尔折射率: 119.4313 cm^3
• 极化性: 46.132244 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.57
• LOG S: -5.2
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4