5-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione

• ChemBase编号: 471677
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(Cc2cc(ccc2)C)CC1)CC1OCCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1
• InChI: InChI=1S/C26H32N4O3/c1-19-6-4-7-20(16-19)17-29-13-10-21(11-14-29)26(23-9-2-3-12-27-23)24(31)30(25(32)28-26)18-22-8-5-15-33-22/h2-4,6-7,9,12,16,21-22H,5,8,10-11,13-15,17-18H2,1H3,(H,28,32)
• InChIKey: NFOVGRGHQRCQEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(3-methylbenzyl)-4-piperidinyl]-5-(2-pyridinyl)-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.717308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.100217015
• LogD (pH = 7.4): 1.8213782
• Log P: 3.0979114
• 摩尔折射率: 125.9141 cm^3
• 极化性: 49.01458 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.14
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6