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

• ChemBase编号: 314023
• 分子式: C24H37N5O4
• 平均质量: 459.58168
• 单一同位素质量: 459.28455469
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2c(nccc2)OC)CC1)CCN(C)C
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)C1(CCC(C)C)NC(=O)N(C1=O)CCN(C)C
• InChI: InChI=1S/C24H37N5O4/c1-17(2)8-11-24(22(31)29(23(32)26-24)16-15-27(3)4)18-9-13-28(14-10-18)21(30)19-7-6-12-25-20(19)33-5/h6-7,12,17-18H,8-11,13-16H2,1-5H3,(H,26,32)
• InChIKey: MFXAFCRGGIIMJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.245921
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9707786
• LogD (pH = 7.4): 0.7764091
• Log P: 1.9230906
• 摩尔折射率: 126.5257 cm^3
• 极化性: 48.61501 Å^3
• 极化表面积: 95.08 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: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -4.7
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 6