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

• ChemBase编号: 318899
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)NCC1)c1cc(N2CCC(NC3CC(OCC3)(C)C)CC2)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)N1CCC(CC1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C21H32N4O2/c1-21(2)15-17(8-13-27-21)23-16-6-10-24(11-7-16)18-4-3-5-19(14-18)25-12-9-22-20(25)26/h3-5,14,16-17,23H,6-13,15H2,1-2H3,(H,22,26)
• InChIKey: BOXFSRHLBGBCDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0332353
• LogD (pH = 7.4): -1.6661224
• Log P: 1.2037677
• 摩尔折射率: 107.7588 cm^3
• 极化性: 41.453957 Å^3
• 极化表面积: 56.84 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: 2
• Log P: 0.87
• LOG S: -2.66
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6