2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(3-hydroxy-2,2-dimethylpropyl)-5-methoxybenzamide

• ChemBase编号: 643435
• 分子式: C23H36N2O4
• 平均质量: 404.54294
• 单一同位素质量: 404.26750764
• SMILES: c1(C(=O)NCC(CO)(C)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: OCC(CNC(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1)(C)C
• InChI: InChI=1S/C23H36N2O4/c1-23(2,16-26)15-24-22(27)20-14-19(28-3)8-9-21(20)29-18-10-12-25(13-11-18)17-6-4-5-7-17/h8-9,14,17-18,26H,4-7,10-13,15-16H2,1-3H3,(H,24,27)
• InChIKey: NAAGYOQMAOGHNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(3-hydroxy-2,2-dimethylpropyl)-5-methoxybenzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(3-hydroxy-2,2-dimethylpropyl)-5-methoxybenzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(3-hydroxy-2,2-dimethylpropyl)-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.701845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.91772366
• LogD (pH = 7.4): 0.40252393
• Log P: 2.4552605
• 摩尔折射率: 114.7408 cm^3
• 极化性: 44.669273 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.16
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7