4-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 509503
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)[nH]c(=O)[nH]c1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H27N5O2/c1-15-5-2-3-7-18(15)24-11-9-23(10-12-24)16-6-4-8-25(14-16)19(26)17-13-21-20(27)22-17/h2-3,5,7,13,16H,4,6,8-12,14H2,1H3,(H2,21,22,27)
• InChIKey: OPZHMVNGKYANEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.138797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5305161
• LogD (pH = 7.4): 1.1630493
• Log P: 1.4361424
• 摩尔折射率: 106.0856 cm^3
• 极化性: 39.8324 Å^3
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.96
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3