5-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 411288
• 分子式: C22H33ClN4O3S
• 平均质量: 469.04042
• 单一同位素质量: 468.19618962
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2c(ccs2)Cl)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)c1sccc1Cl)C
• InChI: InChI=1S/C22H33ClN4O3S/c1-15(2)5-9-22(20(29)27(21(30)24-22)13-12-25(3)4)16-6-10-26(11-7-16)19(28)18-17(23)8-14-31-18/h8,14-16H,5-7,9-13H2,1-4H3,(H,24,30)
• InChIKey: QPZOFEPXKTYOGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(3-chloro-2-thienyl)carbonyl]-4-piperidinyl}-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.860675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32710204
• LogD (pH = 7.4): 2.074095
• Log P: 3.220903
• 摩尔折射率: 123.6006 cm^3
• 极化性: 47.59614 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: 2.29
• LOG S: -5.34
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6