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

• ChemBase编号: 338121
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: C(=O)(NC(CC1=CCCN(C1)C)C)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)C(=O)NC(CC1=CCCN(C1)C)C
• InChI: InChI=1S/C19H28N2O/c1-4-6-16-8-10-18(11-9-16)19(22)20-15(2)13-17-7-5-12-21(3)14-17/h7-11,15H,4-6,12-14H2,1-3H3,(H,20,22)
• InChIKey: PLAAMSWSEOQSKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.297155
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.3844996
• LogD (pH = 7.4): 2.0602615
• Log P: 3.4710457
• 摩尔折射率: 94.3382 cm^3
• 极化性: 35.76031 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 4.02
• LOG S: -4.82
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6