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

• ChemBase编号: 407580
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CCN2CCC(c3cnccc3)(CC2)O)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C22H27N3O2/c26-21(25-13-7-18-4-1-2-5-19(18)17-25)8-12-24-14-9-22(27,10-15-24)20-6-3-11-23-16-20/h1-6,11,16,27H,7-10,12-15,17H2
• InChIKey: YGDBWTUSGNNHOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-hydroxy-4-(pyridin-3-yl)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-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.787269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8685391
• LogD (pH = 7.4): -0.09956886
• Log P: 1.0585656
• 摩尔折射率: 106.3795 cm^3
• 极化性: 41.168514 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.55
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4