4-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 690455
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(C(=O)N2CC(N3CCN(CC3)c3ccccc3)CCC2)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c25-18(17-13-20-19(26)21-17)24-8-4-7-16(14-24)23-11-9-22(10-12-23)15-5-2-1-3-6-15/h1-3,5-6,13,16H,4,7-12,14H2,(H2,20,21,26)
• InChIKey: GWFMHXHEUPYEPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.140238
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.080941
• LogD (pH = 7.4): 0.62352484
• Log P: 0.9096105
• 摩尔折射率: 101.0444 cm^3
• 极化性: 38.069946 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: 1.96
• LOG S: -3.46
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3