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

• ChemBase编号: 617273
• 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)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H24N2O3/c20-12-15-6-8-19(10-16(15)21)17(22)11-18-7-5-13-3-1-2-4-14(13)9-18/h1-4,15-16,20-21H,5-12H2/t15-,16+/m1/s1
• InChIKey: WLVPYNIJYHLFBA-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-(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-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-(3,4-dihydro-2(1H)-isoquinolinylacetyl)-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7843899
• LogD (pH = 7.4): -0.35718468
• Log P: -0.18176262
• 摩尔折射率: 85.4155 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: 0.48
• LOG S: -1.83
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3