N-[(2R)-1-hydroxypropan-2-yl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide

• ChemBase编号: 332413
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(C1(Oc2cc3c(nccc3)cc2)CCNCC1)N[C@@H](CO)C
• Canonical SMILES: OC[C@H](NC(=O)C1(CCNCC1)Oc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C18H23N3O3/c1-13(12-22)21-17(23)18(6-9-19-10-7-18)24-15-4-5-16-14(11-15)3-2-8-20-16/h2-5,8,11,13,19,22H,6-7,9-10,12H2,1H3,(H,21,23)/t13-/m1/s1
• InChIKey: SKDAEFJARULSIQ-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-1-hydroxypropan-2-yl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide
• IUPAC传统名: N-[(2R)-1-hydroxypropan-2-yl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide
• 别名: N-[(1R)-2-hydroxy-1-methylethyl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide

理论计算性质

JChem

• Log P: 0.46632433
• 摩尔折射率: 90.1533 cm^3
• 极化性: 36.81439 Å^3
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.611083
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7716699
• LogD (pH = 7.4): -1.7107497

Provided by Chembridge

• Log P: 0.58
• LOG S: -2.1
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3