N-methyl-N-(1-{1-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)propanamide

• ChemBase编号: 500472
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: C1(=CCCN(C1)CCC(=O)N1CCCC1)C(N(C(=O)CC)C)C
• Canonical SMILES: CCC(=O)N(C(C1=CCCN(C1)CCC(=O)N1CCCC1)C)C
• InChI: InChI=1S/C18H31N3O2/c1-4-17(22)19(3)15(2)16-8-7-10-20(14-16)13-9-18(23)21-11-5-6-12-21/h8,15H,4-7,9-14H2,1-3H3
• InChIKey: MBJALELKXLYFPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-{1-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)propanamide
• IUPAC传统名: N-methyl-N-(1-{1-[3-oxo-3-(pyrrolidin-1-yl)propyl]-5,6-dihydro-2H-pyridin-3-yl}ethyl)propanamide
• 别名: N-methyl-N-{1-[1-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4737968
• LogD (pH = 7.4): -0.79711145
• Log P: 0.6110663
• 摩尔折射率: 94.1337 cm^3
• 极化性: 36.125843 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.74
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6