3-chloro-N-(2-methoxyethyl)-4-{[1-(2-methylpropyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 452356
• 分子式: C19H29ClN2O3
• 平均质量: 368.89816
• 单一同位素质量: 368.18667048
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)CC(C)C)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)C
• InChI: InChI=1S/C19H29ClN2O3/c1-14(2)13-22-9-6-16(7-10-22)25-18-5-4-15(12-17(18)20)19(23)21-8-11-24-3/h4-5,12,14,16H,6-11,13H2,1-3H3,(H,21,23)
• InChIKey: NRKFFBCYVWUOSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-{[1-(2-methylpropyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-(2-methoxyethyl)-4-{[1-(2-methylpropyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-4-[(1-isobutylpiperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.659844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6101499
• LogD (pH = 7.4): 0.8127545
• Log P: 2.7180693
• 摩尔折射率: 101.5399 cm^3
• 极化性: 39.32392 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.98
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8