3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide

• ChemBase编号: 758460
• 分子式: C21H27ClN2O3S
• 平均质量: 422.96868
• 单一同位素质量: 422.14309141
• SMILES: s1c(ccc1CN1CCC(CCC(=O)Nc2c(cc(cc2)OC)OC)CC1)Cl
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C21H27ClN2O3S/c1-26-16-4-6-18(19(13-16)27-2)23-21(25)8-3-15-9-11-24(12-10-15)14-17-5-7-20(22)28-17/h4-7,13,15H,3,8-12,14H2,1-2H3,(H,23,25)
• InChIKey: ZIGFSFDMNFRGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide
• IUPAC传统名: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide
• 别名: 3-{1-[(5-chloro-2-thienyl)methyl]-4-piperidinyl}-N-(2,4-dimethoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.809395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8352437
• LogD (pH = 7.4): 3.6084852
• Log P: 4.422805
• 摩尔折射率: 114.217 cm^3
• 极化性: 44.121227 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -4.49
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6