N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-6-oxo-1-propylpiperidine-3-carboxamide

• ChemBase编号: 650161
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(N(Cc1c(OC)cccc1)C1CC1)C1CN(C(=O)CC1)CCC
• Canonical SMILES: CCCN1CC(CCC1=O)C(=O)N(C1CC1)Cc1ccccc1OC
• InChI: InChI=1S/C20H28N2O3/c1-3-12-21-13-16(8-11-19(21)23)20(24)22(17-9-10-17)14-15-6-4-5-7-18(15)25-2/h4-7,16-17H,3,8-14H2,1-2H3
• InChIKey: BZDCSQPAKOKDEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-6-oxo-1-propylpiperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-6-oxo-1-propylpiperidine-3-carboxamide
• 别名: N-cyclopropyl-N-(2-methoxybenzyl)-6-oxo-1-propylpiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0193932
• LogD (pH = 7.4): 2.0193937
• Log P: 2.0193937
• 摩尔折射率: 97.0167 cm^3
• 极化性: 37.74427 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: 2.48
• LOG S: -3.83
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7