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

• ChemBase编号: 837256
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: C1(=O)N(c2ccc(CN3CC(Nc4ccc(cc4)C(C)C)CCC3)cc2)CCN1
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)CN1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H32N4O/c1-18(2)20-7-9-21(10-8-20)26-22-4-3-14-27(17-22)16-19-5-11-23(12-6-19)28-15-13-25-24(28)29/h5-12,18,22,26H,3-4,13-17H2,1-2H3,(H,25,29)
• InChIKey: SLYASSPXDKGDJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.3083642
• Log P: 3.7200973
• 摩尔折射率: 119.8688 cm^3
• 极化性: 45.49359 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.585336
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.63277644

Provided by Chembridge

• Log P: 4.15
• LOG S: -5.66
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 2