1-[4-(4-{[2-(1H-imidazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]-3-methylimidazolidin-2-one

• ChemBase编号: 439882
• 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(CC2)NCCc2nc[nH]c2)cc1
• Canonical SMILES: CN1CCN(C1=O)c1ccc(cc1)N1CCC(CC1)NCCc1nc[nH]c1
• InChI: InChI=1S/C20H28N6O/c1-24-12-13-26(20(24)27)19-4-2-18(3-5-19)25-10-7-16(8-11-25)22-9-6-17-14-21-15-23-17/h2-5,14-16,22H,6-13H2,1H3,(H,21,23)
• InChIKey: JXDWWEDWMNGGJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.453819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1298409
• LogD (pH = 7.4): -1.76607
• Log P: 0.6935937
• 摩尔折射率: 106.8676 cm^3
• 极化性: 40.45607 Å^3
• 极化表面积: 67.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.26
• 极化表面积: 67.5 Å^2
• 可自由旋转的化学键: 6