3-[4-(3-hydroxyphenyl)piperidin-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 831129
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)CCN2CCC(c3cc(O)ccc3)CC2)Cc2c(CC1)cccc2
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)CCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O2/c26-22-7-3-6-20(16-22)19-8-12-24(13-9-19)14-11-23(27)25-15-10-18-4-1-2-5-21(18)17-25/h1-7,16,19,26H,8-15,17H2
• InChIKey: PFHGMJANOSPLFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-hydroxyphenyl)piperidin-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one
• 别名: 3-{1-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]piperidin-4-yl}phenol

理论计算性质

JChem

• Acid pKa: 10.132299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.02164254
• LogD (pH = 7.4): 1.4511929
• Log P: 2.945684
• 摩尔折射率: 109.0764 cm^3
• 极化性: 41.99058 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.07
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4