4-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 820895
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N2CC(N(CCc3ccccc3)C)CCC2)[nH]c(=O)[nH]c1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1c[nH]c(=O)[nH]1)CCc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c1-21(11-9-14-6-3-2-4-7-14)15-8-5-10-22(13-15)17(23)16-12-19-18(24)20-16/h2-4,6-7,12,15H,5,8-11,13H2,1H3,(H2,19,20,24)
• InChIKey: UTBFTBPVXDUPKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}-2,3-dihydro-1H-imidazol-2-one
• IUPAC传统名: 4-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}-1,3-dihydroimidazol-2-one
• 别名: 4-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}carbonyl)-1,3-dihydro-2H-imidazol-2-one

理论计算性质

JChem

• Acid pKa: 9.363281
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7861857
• LogD (pH = 7.4): -0.18477324
• Log P: 0.89383596
• 摩尔折射率: 93.8634 cm^3
• 极化性: 35.73258 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.56
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5