N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4-oxo-4-phenylbutanamide

• ChemBase编号: 737441
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)CCC(=O)c1ccccc1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)CCC(=O)c1ccccc1)C
• InChI: InChI=1S/C26H34N2O3/c1-27(26(30)15-14-24(29)22-10-4-3-5-11-22)19-21-9-8-17-28(20-21)18-16-23-12-6-7-13-25(23)31-2/h3-7,10-13,21H,8-9,14-20H2,1-2H3
• InChIKey: HPCIHNJDJOCECV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4-oxo-4-phenylbutanamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-4-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.977471
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7056211
• LogD (pH = 7.4): 2.479251
• Log P: 3.3805923
• 摩尔折射率: 124.9708 cm^3
• 极化性: 48.370197 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -3.76
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9