N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 598079
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(C(=O)NCC2CN(CC2)CCCOC)cc(c(nc1)C)C
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)c1cnc(c(c1)C)C
• InChI: InChI=1S/C17H27N3O2/c1-13-9-16(11-18-14(13)2)17(21)19-10-15-5-7-20(12-15)6-4-8-22-3/h9,11,15H,4-8,10,12H2,1-3H3,(H,19,21)
• InChIKey: LDPURYQTGALHFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5,6-dimethylpyridine-3-carboxamide
• 别名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.231693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8663607
• LogD (pH = 7.4): -1.4650131
• Log P: 0.57206047
• 摩尔折射率: 88.9871 cm^3
• 极化性: 33.857124 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.78
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7