N-cyclopropyl-3-({1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase编号: 427059
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(Cc3cc(cc(c3)OC)OC)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1cc(OC)cc(c1)OC)C(=O)NC1CC1
• InChI: InChI=1S/C25H32N2O5/c1-29-21-12-17(13-22(15-21)30-2)16-27-10-8-20(9-11-27)32-24-14-18(4-7-23(24)31-3)25(28)26-19-5-6-19/h4,7,12-15,19-20H,5-6,8-11,16H2,1-3H3,(H,26,28)
• InChIKey: WAYQIWFJOTZTTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-({1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-3-({1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• 别名: N-cyclopropyl-3-{[1-(3,5-dimethoxybenzyl)-4-piperidinyl]oxy}-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.807402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4640674
• LogD (pH = 7.4): 2.1658883
• Log P: 2.6337209
• 摩尔折射率: 123.1608 cm^3
• 极化性: 47.629673 Å^3
• 极化表面积: 69.26 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: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.29
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 6