3-(hydroxymethyl)-1-(1,2,3,4-tetrahydroisoquinoline-6-carbonyl)piperidin-3-ol

• ChemBase编号: 383729
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C(=O)c2cc3c(cc2)CNCC3)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1ccc2c(c1)CCNC2
• InChI: InChI=1S/C16H22N2O3/c19-11-16(21)5-1-7-18(10-16)15(20)13-2-3-14-9-17-6-4-12(14)8-13/h2-3,8,17,19,21H,1,4-7,9-11H2
• InChIKey: KHWUMJKVPQIMRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-(1,2,3,4-tetrahydroisoquinoline-6-carbonyl)piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-(1,2,3,4-tetrahydroisoquinoline-6-carbonyl)piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-(1,2,3,4-tetrahydro-6-isoquinolinylcarbonyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.5593
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2118897
• LogD (pH = 7.4): -1.8376815
• Log P: -0.12139519
• 摩尔折射率: 81.1728 cm^3
• 极化性: 30.969446 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.59
• LOG S: -1.27
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2