N-benzyl-3-{1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl}-N-methylpropanamide

• ChemBase编号: 483151
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCC(CC1)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C26H34N2O3/c1-27(20-23-7-4-3-5-8-23)25(29)13-11-21-15-17-28(18-16-21)26(30)14-12-22-9-6-10-24(19-22)31-2/h3-10,19,21H,11-18,20H2,1-2H3
• InChIKey: MELFYJHOCDSFRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl}-N-methylpropanamide
• IUPAC传统名: N-benzyl-3-{1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl}-N-methylpropanamide
• 别名: N-benzyl-3-{1-[3-(3-methoxyphenyl)propanoyl]-4-piperidinyl}-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6094642
• LogD (pH = 7.4): 3.6094644
• Log P: 3.6094644
• 摩尔折射率: 123.8316 cm^3
• 极化性: 48.068954 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.78
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8