N-cyclopropyl-2-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase编号: 607890
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2cc(c(cc2)OC)O)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(c(c1)O)OC)C(=O)NC1CC1
• InChI: InChI=1S/C24H30N2O5/c1-29-19-6-7-20(24(28)25-17-4-5-17)23(14-19)31-18-9-11-26(12-10-18)15-16-3-8-22(30-2)21(27)13-16/h3,6-8,13-14,17-18,27H,4-5,9-12,15H2,1-2H3,(H,25,28)
• InChIKey: WSSDTCKDNIQWPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-2-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• 别名: N-cyclopropyl-2-{[1-(3-hydroxy-4-methoxybenzyl)-4-piperidinyl]oxy}-4-methoxybenzamide

理论计算性质

JChem

• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 9.854601
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4926915
• LogD (pH = 7.4): 2.1297493
• Log P: 2.4878268
• 摩尔折射率: 118.6785 cm^3
• 极化性: 45.72191 Å^3

Provided by Chembridge

• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.07