N4-{[2-(diethylamino)pyridin-3-yl]methyl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase编号: 583190
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C(=O)(N1CCC(C(=O)NCc2c(nccc2)N(CC)CC)CC1)N(C)C
• Canonical SMILES: CCN(c1ncccc1CNC(=O)C1CCN(CC1)C(=O)N(C)C)CC
• InChI: InChI=1S/C19H31N5O2/c1-5-23(6-2)17-16(8-7-11-20-17)14-21-18(25)15-9-12-24(13-10-15)19(26)22(3)4/h7-8,11,15H,5-6,9-10,12-14H2,1-4H3,(H,21,25)
• InChIKey: YZSJILNUHUEMTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[2-(diethylamino)pyridin-3-yl]methyl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC传统名: N4-{[2-(diethylamino)pyridin-3-yl]methyl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• 别名: N~4~-{[2-(diethylamino)-3-pyridinyl]methyl}-N~1~,N~1~-dimethyl-1,4-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.576717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24177554
• LogD (pH = 7.4): 0.91891354
• Log P: 0.9436325
• 摩尔折射率: 104.5252 cm^3
• 极化性: 39.181282 Å^3
• 极化表面积: 68.78 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: 1
• Log P: 1.15
• LOG S: -3.6
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3