1-{3-[4-({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)piperidin-1-yl]phenyl}imidazolidin-2-one

• ChemBase编号: 387618
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: N1(C(=O)NCC1)c1cc(N2CCC(CC2)NCCNc2nccc(c2)C)ccc1
• Canonical SMILES: Cc1ccnc(c1)NCCNC1CCN(CC1)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C22H30N6O/c1-17-5-8-24-21(15-17)25-10-9-23-18-6-12-27(13-7-18)19-3-2-4-20(16-19)28-14-11-26-22(28)29/h2-5,8,15-16,18,23H,6-7,9-14H2,1H3,(H,24,25)(H,26,29)
• InChIKey: JVDOUCCNSXMFSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)piperidin-1-yl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[4-({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)piperidin-1-yl]phenyl}imidazolidin-2-one
• 别名: 1-{3-[4-({2-[(4-methyl-2-pyridinyl)amino]ethyl}amino)-1-piperidinyl]phenyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585083
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8491741
• LogD (pH = 7.4): -0.4482133
• Log P: 1.7101353
• 摩尔折射率: 117.7069 cm^3
• 极化性: 43.882114 Å^3
• 极化表面积: 72.53 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: 3
• Log P: 1.95
• LOG S: -3.74
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7