3-{1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 499578
• 分子式: C20H26N4O5
• 平均质量: 402.44424
• 单一同位素质量: 402.19031995
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C20H26N4O5/c1-29-16-4-2-3-15(11-16)22-17(25)6-5-14-7-9-23(10-8-14)19(27)13-24-18(26)12-21-20(24)28/h2-4,11,14H,5-10,12-13H2,1H3,(H,21,28)(H,22,25)
• InChIKey: DKOCECPRYAYZDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• IUPAC传统名: 3-{1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• 别名: 3-{1-[(2,5-dioxoimidazolidin-1-yl)acetyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.150406
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12524025
• LogD (pH = 7.4): -0.12524778
• Log P: -0.12524015
• 摩尔折射率: 105.9415 cm^3
• 极化性: 40.244495 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.74
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 7