3-chloro-4-({1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide

• ChemBase编号: 522129
• 分子式: C23H29ClN2O5
• 平均质量: 448.93976
• 单一同位素质量: 448.17649972
• SMILES: c1(CN2CCC(Oc3c(cc(C(=O)NCCOC)cc3)Cl)CC2)c(ccc(c1)OC)O
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C23H29ClN2O5/c1-29-12-9-25-23(28)16-3-6-22(20(24)14-16)31-18-7-10-26(11-8-18)15-17-13-19(30-2)4-5-21(17)27/h3-6,13-14,18,27H,7-12,15H2,1-2H3,(H,25,28)
• InChIKey: LBACNKNXXYQHGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-chloro-4-({1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• 别名: 3-chloro-4-{[1-(2-hydroxy-5-methoxybenzyl)-4-piperidinyl]oxy}-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.339412
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.14594065
• LogD (pH = 7.4): 1.5860711
• Log P: 2.3257523
• 摩尔折射率: 120.8524 cm^3
• 极化性: 46.53277 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: 2.97
• LOG S: -4.5
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 7