N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 853161
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCCC1)CCC(=O)N(Cc1cc(ccc1)C)CC1OCCC1
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)CCN1CCCCC1=O)CC1CCCO1
• InChI: InChI=1S/C21H30N2O3/c1-17-6-4-7-18(14-17)15-23(16-19-8-5-13-26-19)21(25)10-12-22-11-3-2-9-20(22)24/h4,6-7,14,19H,2-3,5,8-13,15-16H2,1H3
• InChIKey: DPMAHXHCLCGBSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-(3-methylbenzyl)-3-(2-oxopiperidin-1-yl)-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1005244
• LogD (pH = 7.4): 2.1005244
• Log P: 2.1005244
• 摩尔折射率: 102.0637 cm^3
• 极化性: 39.524204 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.36
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7