3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 865101
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(Cc2cc3c(OCC3)cc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C25H32N2O3/c1-29-23-6-2-4-20(15-23)16-26-25(28)10-8-19-5-3-12-27(17-19)18-21-7-9-24-22(14-21)11-13-30-24/h2,4,6-7,9,14-15,19H,3,5,8,10-13,16-18H2,1H3,(H,26,28)
• InChIKey: ILOTUFMCVUSVBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-piperidinyl]-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.592971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5100321
• LogD (pH = 7.4): 2.2022195
• Log P: 3.5646296
• 摩尔折射率: 119.6492 cm^3
• 极化性: 46.41115 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: 3.92
• LOG S: -4.29
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7