2-{1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl}-N-methyl-N-[3-(piperidin-1-yl)propyl]acetamide

• ChemBase编号: 378770
• 分子式: C26H40N4O4
• 平均质量: 472.6202
• 单一同位素质量: 472.30495578
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(CCCN1CCCCC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N(CCCN2CCCCC2)C)CC(=O)N(C1=O)CCN(C)C
• InChI: InChI=1S/C26H40N4O4/c1-27(2)16-17-30-24(32)20-26(25(30)33,21-10-8-11-22(18-21)34-4)19-23(31)28(3)12-9-15-29-13-6-5-7-14-29/h8,10-11,18H,5-7,9,12-17,19-20H2,1-4H3
• InChIKey: YKHSSVZIJOBVMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl}-N-methyl-N-[3-(piperidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl}-N-methyl-N-[3-(piperidin-1-yl)propyl]acetamide
• 别名: 2-[1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[3-(1-piperidinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.593882
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.160733
• LogD (pH = 7.4): -1.9156636
• Log P: 1.0176891
• 摩尔折射率: 133.7394 cm^3
• 极化性: 51.92253 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.96
• LOG S: -1.96
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 9