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

• ChemBase编号: 524080
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2cc(OC)ccc2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1cccc(c1)OC)OC
• InChI: InChI=1S/C24H32N2O5/c1-28-14-11-25-24(27)22-8-7-21(30-3)16-23(22)31-19-9-12-26(13-10-19)17-18-5-4-6-20(15-18)29-2/h4-8,15-16,19H,9-14,17H2,1-3H3,(H,25,27)
• InChIKey: RCNSVHPUZGSCQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.198495
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24050216
• LogD (pH = 7.4): 1.5287657
• Log P: 2.2788522
• 摩尔折射率: 120.5299 cm^3
• 极化性: 46.53235 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.72
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 7