5-(1-cyclopentanecarbonylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 405376
• 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)(Cc1c(C)cccc1)C1CCN(C(=O)C2CCCC2)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1ccccc1C)C1CCN(CC1)C(=O)C1CCCC1)C
• InChI: InChI=1S/C27H40N4O3/c1-20-9-4-5-12-22(20)19-27(25(33)31(26(34)28-27)16-8-15-29(2)3)23-13-17-30(18-14-23)24(32)21-10-6-7-11-21/h4-5,9,12,21,23H,6-8,10-11,13-19H2,1-3H3,(H,28,34)
• InChIKey: DQQYPYHAENVPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclopentanecarbonylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-cyclopentanecarbonylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
• 别名: 5-[1-(cyclopentylcarbonyl)-4-piperidinyl]-3-[3-(dimethylamino)propyl]-5-(2-methylbenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.777744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27372518
• LogD (pH = 7.4): 1.1581273
• Log P: 3.0497646
• 摩尔折射率: 134.0876 cm^3
• 极化性: 51.89107 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -4.16
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7