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

• ChemBase编号: 678754
• 分子式: C23H29ClN2O5
• 平均质量: 448.93976
• 单一同位素质量: 448.17649972
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3cc(c(cc3)OC)O)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C23H29ClN2O5/c1-29-12-9-25-23(28)17-4-6-21(19(24)14-17)31-18-7-10-26(11-8-18)15-16-3-5-22(30-2)20(27)13-16/h3-6,13-14,18,27H,7-12,15H2,1-2H3,(H,25,28)
• InChIKey: FTTUYWRSIJCAOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.85458
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.74618566
• LogD (pH = 7.4): 2.381439
• Log P: 2.7370028
• 摩尔折射率: 120.8524 cm^3
• 极化性: 46.534904 Å^3
• 极化表面积: 80.26 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: 2
• Log P: 2.77
• LOG S: -4.5
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 7