N-cyclopropyl-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-4-propylbenzamide

• ChemBase编号: 390985
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: N(C(=O)c1ccc(cc1)CCC)(C1CC1)CC1=CCCN(C1)C
• Canonical SMILES: CCCc1ccc(cc1)C(=O)N(C1CC1)CC1=CCCN(C1)C
• InChI: InChI=1S/C20H28N2O/c1-3-5-16-7-9-18(10-8-16)20(23)22(19-11-12-19)15-17-6-4-13-21(2)14-17/h6-10,19H,3-5,11-15H2,1-2H3
• InChIKey: HVUBIGPIKKAGDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-4-propylbenzamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methyl-5,6-dihydro-2H-pyridin-3-yl)methyl]-4-propylbenzamide
• 别名: N-cyclopropyl-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-4-propylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8584619
• LogD (pH = 7.4): 2.6319954
• Log P: 3.45505
• 摩尔折射率: 97.2723 cm^3
• 极化性: 36.86898 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6