1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 834030
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H24N2O3/c20-13-17(22)7-3-8-19(12-17)16(21)11-18-9-6-14-4-1-2-5-15(14)10-18/h1-2,4-5,20,22H,3,6-13H2
• InChIKey: WQMTVCZQBRYMBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: 1-(3,4-dihydro-2(1H)-isoquinolinylacetyl)-3-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4560992
• LogD (pH = 7.4): -0.07222672
• Log P: 0.08205314
• 摩尔折射率: 85.2959 cm^3
• 极化性: 33.024548 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -1.98
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3