2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(1-methoxybutan-2-yl)benzamide

• ChemBase编号: 443822
• 分子式: C23H36N2O4
• 平均质量: 404.54294
• 单一同位素质量: 404.26750764
• SMILES: c1(C(=O)NC(COC)CC)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COCC(NC(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1)CC
• InChI: InChI=1S/C23H36N2O4/c1-4-17(16-27-2)24-23(26)21-15-20(28-3)9-10-22(21)29-19-11-13-25(14-12-19)18-7-5-6-8-18/h9-10,15,17-19H,4-8,11-14,16H2,1-3H3,(H,24,26)
• InChIKey: QRAKJXUPNTYMHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(1-methoxybutan-2-yl)benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(1-methoxybutan-2-yl)benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-[1-(methoxymethyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.8038225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3670881
• LogD (pH = 7.4): 0.95328665
• Log P: 3.0058496
• 摩尔折射率: 114.8101 cm^3
• 极化性: 44.741352 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.08
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6