1-methyl-3-[4-(4-{[(3-methyl-1H-pyrazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]imidazolidin-2-one

• ChemBase编号: 795506
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: C1(=O)N(CCN1C)c1ccc(N2CCC(NCc3[nH]nc(c3)C)CC2)cc1
• Canonical SMILES: O=C1N(C)CCN1c1ccc(cc1)N1CCC(CC1)NCc1[nH]nc(c1)C
• InChI: InChI=1S/C20H28N6O/c1-15-13-17(23-22-15)14-21-16-7-9-25(10-8-16)18-3-5-19(6-4-18)26-12-11-24(2)20(26)27/h3-6,13,16,21H,7-12,14H2,1-2H3,(H,22,23)
• InChIKey: MCYSKHVDDNIKPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[4-(4-{[(3-methyl-1H-pyrazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-methyl-3-[4-(4-{[(5-methyl-2H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]imidazolidin-2-one
• 别名: 1-methyl-3-[4-(4-{[(3-methyl-1H-pyrazol-5-yl)methyl]amino}-1-piperidinyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 14.6138735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0882213
• LogD (pH = 7.4): -0.49159467
• Log P: 0.8491344
• 摩尔折射率: 107.892 cm^3
• 极化性: 40.443592 Å^3
• 极化表面积: 67.5 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: 1.13
• LOG S: -2.85
• 极化表面积: 67.5 Å^2
• 可自由旋转的化学键: 5