5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 440304
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2cc(ccc2)C)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1cccc(c1)C)C
• InChI: InChI=1S/C27H34N4O3/c1-19(2)10-13-27(25(33)31(26(34)29-27)18-23-9-4-5-14-28-23)22-11-15-30(16-12-22)24(32)21-8-6-7-20(3)17-21/h4-9,14,17,19,22H,10-13,15-16,18H2,1-3H3,(H,29,34)
• InChIKey: FFVCNFOJKOKLFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(3-methylbenzoyl)-4-piperidinyl]-5-(3-methylbutyl)-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.28342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7699409
• LogD (pH = 7.4): 3.7867503
• Log P: 3.7870262
• 摩尔折射率: 130.8615 cm^3
• 极化性: 50.362556 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -6.88
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6