N-cyclopropyl-3-({1-[(4-ethylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase编号: 378441
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(Cc3ccc(cc3)CC)CC2)c(cc1)OC
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)Oc1cc(ccc1OC)C(=O)NC1CC1
• InChI: InChI=1S/C25H32N2O3/c1-3-18-4-6-19(7-5-18)17-27-14-12-22(13-15-27)30-24-16-20(8-11-23(24)29-2)25(28)26-21-9-10-21/h4-8,11,16,21-22H,3,9-10,12-15,17H2,1-2H3,(H,26,28)
• InChIKey: BVQFANAMKZOEBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-({1-[(4-ethylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-3-({1-[(4-ethylphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• 别名: N-cyclopropyl-3-{[1-(4-ethylbenzyl)-4-piperidinyl]oxy}-4-methoxybenzamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -5.29
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.0914495
• LogD (pH = 7.4): 2.853229
• Log P: 3.9070535
• 摩尔折射率: 119.8766 cm^3
• 极化性: 46.19624 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
• Acid pKa: 14.807403
• 质子受体: 4