2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(2S)-1-hydroxypropan-2-yl]-5-methoxybenzamide

• ChemBase编号: 748991
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: c1(C(=O)N[C@H](CO)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: OC[C@@H](NC(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C21H32N2O4/c1-15(14-24)22-21(25)19-13-18(26-2)7-8-20(19)27-17-9-11-23(12-10-17)16-5-3-4-6-16/h7-8,13,15-17,24H,3-6,9-12,14H2,1-2H3,(H,22,25)/t15-/m0/s1
• InChIKey: LYFZSTFNLYAGDR-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(2S)-1-hydroxypropan-2-yl]-5-methoxybenzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(2S)-1-hydroxypropan-2-yl]-5-methoxybenzamide
• 别名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(1S)-2-hydroxy-1-methylethyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.786612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5327392
• LogD (pH = 7.4): -0.21237051
• Log P: 1.8402007
• 摩尔折射率: 105.5349 cm^3
• 极化性: 40.99057 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: 2.09
• LOG S: -3.73
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7