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

• ChemBase编号: 392705
• 分子式: C27H40N4O3
• 平均质量: 468.6315
• 单一同位素质量: 468.31004116
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)CCC2CCCC2)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)CCC1CCCC1)C
• InChI: InChI=1S/C27H40N4O3/c1-20(2)12-15-27(25(33)31(26(34)29-27)19-23-9-5-6-16-28-23)22-13-17-30(18-14-22)24(32)11-10-21-7-3-4-8-21/h5-6,9,16,20-22H,3-4,7-8,10-15,17-19H2,1-2H3,(H,29,34)
• InChIKey: DQCSZWQFWNMYSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.394492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7044487
• LogD (pH = 7.4): 3.721271
• Log P: 3.721534
• 摩尔折射率: 130.9271 cm^3
• 极化性: 51.386486 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -6.42
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8