3-chloro-4-({1-[1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide

• ChemBase编号: 780096
• 分子式: C24H31ClN2O4
• 平均质量: 446.96694
• 单一同位素质量: 446.19723516
• SMILES: N1(C(Cc2ccc(cc2)O)C)CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(Cc1ccc(cc1)O)C
• InChI: InChI=1S/C24H31ClN2O4/c1-17(15-18-3-6-20(28)7-4-18)27-12-9-21(10-13-27)31-23-8-5-19(16-22(23)25)24(29)26-11-14-30-2/h3-8,16-17,21,28H,9-15H2,1-2H3,(H,26,29)
• InChIKey: NPVNGULFUJIERO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({1-[1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-chloro-4-({1-[1-(4-hydroxyphenyl)propan-2-yl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• 别名: 3-chloro-4-({1-[2-(4-hydroxyphenyl)-1-methylethyl]-4-piperidinyl}oxy)-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.26452
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47536626
• LogD (pH = 7.4): 2.1275063
• Log P: 3.3692882
• 摩尔折射率: 123.563 cm^3
• 极化性: 47.60057 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.67
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8