5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 388685
• 分子式: C25H37N5O4
• 平均质量: 471.59238
• 单一同位素质量: 471.28455469
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(nccc2)OC)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)c1cccnc1OC
• InChI: InChI=1S/C25H37N5O4/c1-4-12-25(23(32)30(24(33)27-25)17-11-19-7-6-14-28(19)2)18-9-15-29(16-10-18)22(31)20-8-5-13-26-21(20)34-3/h5,8,13,18-19H,4,6-7,9-12,14-17H2,1-3H3,(H,27,33)
• InChIKey: RRMWRFIVZFUMGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.231326
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4757618
• LogD (pH = 7.4): 0.12508774
• Log P: 1.7170271
• 摩尔折射率: 129.4527 cm^3
• 极化性: 49.730537 Å^3
• 极化表面积: 95.08 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: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -4.61
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5