N'-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-N,N-dimethylbutanediamide

• ChemBase编号: 565267
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)CCC(=O)N(C)C)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)CCC(=O)N(C)C)C1CCCCC1
• InChI: InChI=1S/C19H30N4O2/c1-22(2)18(25)12-11-17(24)21-14-15-8-7-13-20-19(15)23(3)16-9-5-4-6-10-16/h7-8,13,16H,4-6,9-12,14H2,1-3H3,(H,21,24)
• InChIKey: NNJRERRTUPRPHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-N,N-dimethylbutanediamide
• IUPAC传统名: N'-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-N,N-dimethylsuccinamide
• 别名: N'-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-N,N-dimethylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.624177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96921283
• LogD (pH = 7.4): 1.6428175
• Log P: 1.6672326
• 摩尔折射率: 100.0835 cm^3
• 极化性: 38.03843 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 2.12
• LOG S: -3.09
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7