5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 373748
• 分子式: C27H39FN4O2
• 平均质量: 470.6225632
• 单一同位素质量: 470.30570473
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC2CC=CCC2)CC1)Cc1ccc(F)cc1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)CC1CCC=CC1)C
• InChI: InChI=1S/C27H39FN4O2/c1-30(2)15-6-16-32-25(33)27(29-26(32)34,19-21-9-11-24(28)12-10-21)23-13-17-31(18-14-23)20-22-7-4-3-5-8-22/h3-4,9-12,22-23H,5-8,13-20H2,1-2H3,(H,29,34)
• InChIKey: KLCRAOSWHXLPOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• 别名: 5-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-3-[3-(dimethylamino)propyl]-5-(4-fluorobenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.253575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.242347
• LogD (pH = 7.4): -0.8556377
• Log P: 3.2779777
• 摩尔折射率: 135.252 cm^3
• 极化性: 51.69541 Å^3
• 极化表面积: 55.89 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: 3.44
• LOG S: -3.97
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 8