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

• ChemBase编号: 784386
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(Cc3c(O)cccc3)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1ccccc1O)C(=O)NC1CC1
• InChI: InChI=1S/C23H28N2O4/c1-28-21-9-6-16(23(27)24-18-7-8-18)14-22(21)29-19-10-12-25(13-11-19)15-17-4-2-3-5-20(17)26/h2-6,9,14,18-19,26H,7-8,10-13,15H2,1H3,(H,24,27)
• InChIKey: LOFKZRSPWGHSLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.220982
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.45213303
• LogD (pH = 7.4): 1.1731853
• Log P: 1.8566697
• 摩尔折射率: 112.2153 cm^3
• 极化性: 43.19423 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.22
• LOG S: -4.18
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6