1-(3-{4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]piperidin-1-yl}phenyl)imidazolidin-2-one

• ChemBase编号: 397748
• 分子式: C23H37N5O
• 平均质量: 399.57278
• 单一同位素质量: 399.29981083
• SMILES: N1(C(=O)NCC1)c1cc(N2CCC(NC3CC(NC(C3)(C)C)(C)C)CC2)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)N1CCC(CC1)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C23H37N5O/c1-22(2)15-18(16-23(3,4)26-22)25-17-8-11-27(12-9-17)19-6-5-7-20(14-19)28-13-10-24-21(28)29/h5-7,14,17-18,25-26H,8-13,15-16H2,1-4H3,(H,24,29)
• InChIKey: BXSTWYHNODWUQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]piperidin-1-yl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(3-{4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]piperidin-1-yl}phenyl)imidazolidin-2-one
• 别名: 1-(3-{4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]piperidin-1-yl}phenyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.5850935
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.51613
• LogD (pH = 7.4): -2.7062998
• Log P: 1.5834914
• 摩尔折射率: 118.4967 cm^3
• 极化性: 45.97613 Å^3
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.89
• LOG S: -3.73
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 4