5-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 371709
• 分子式: C27H41N5O3
• 平均质量: 483.64614
• 单一同位素质量: 483.3209402
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(N(C)C)ccc2)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C27H41N5O3/c1-5-14-27(25(34)32(26(35)28-27)18-13-22-10-7-15-30(22)4)21-11-16-31(17-12-21)24(33)20-8-6-9-23(19-20)29(2)3/h6,8-9,19,21-22H,5,7,10-18H2,1-4H3,(H,28,35)
• InChIKey: VZBVQJXQHNSQQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• 别名: 5-{1-[3-(dimethylamino)benzoyl]-4-piperidinyl}-3-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.581498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5940743
• LogD (pH = 7.4): 1.0139673
• Log P: 2.605957
• 摩尔折射率: 139.2615 cm^3
• 极化性: 52.89555 Å^3
• 极化表面积: 76.2 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: 2.46
• LOG S: -5.42
• 极化表面积: 76.2 Å^2
• 可自由旋转的化学键: 5