4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(2S)-2-hydroxypropyl]-3-methoxybenzamide

• ChemBase编号: 726084
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(CCC(Oc2c(cc(C(=O)NC[C@@H](O)C)cc2)OC)CC1)C1CCCC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)NC[C@@H](O)C
• InChI: InChI=1S/C21H32N2O4/c1-15(24)14-22-21(25)16-7-8-19(20(13-16)26-2)27-18-9-11-23(12-10-18)17-5-3-4-6-17/h7-8,13,15,17-18,24H,3-6,9-12,14H2,1-2H3,(H,22,25)/t15-/m0/s1
• InChIKey: PEHSKDMEFBRALQ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(2S)-2-hydroxypropyl]-3-methoxybenzamide
• IUPAC传统名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(2S)-2-hydroxypropyl]-3-methoxybenzamide
• 别名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(2S)-2-hydroxypropyl]-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.573742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5227
• LogD (pH = 7.4): -0.17603113
• Log P: 1.8402007
• 摩尔折射率: 105.5349 cm^3
• 极化性: 40.990307 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.91
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7