N-[1-(hydroxymethyl)cyclopentyl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide

• ChemBase编号: 741583
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(C1(Oc2cc3c(nccc3)cc2)CCNCC1)NC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)NC(=O)C1(CCNCC1)Oc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H27N3O3/c25-15-20(7-1-2-8-20)24-19(26)21(9-12-22-13-10-21)27-17-5-6-18-16(14-17)4-3-11-23-18/h3-6,11,14,22,25H,1-2,7-10,12-13,15H2,(H,24,26)
• InChIKey: FWNFGWMKGRCRKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(hydroxymethyl)cyclopentyl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide
• IUPAC传统名: N-[1-(hydroxymethyl)cyclopentyl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide
• 别名: N-[1-(hydroxymethyl)cyclopentyl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.077078
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9097728
• LogD (pH = 7.4): -0.8488423
• Log P: 1.3282199
• 摩尔折射率: 102.0373 cm^3
• 极化性: 41.61236 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.73
• LOG S: -3.37
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 5