N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(1-methylpiperidin-4-yl)acetamide

• ChemBase编号: 364472
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C1CCN(CC1)C)C)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C)C
• InChI: InChI=1S/C26H32N4O3/c1-19-7-4-5-9-22(19)26(15-23(31)29(3)21-10-13-28(2)14-11-21)16-24(32)30(25(26)33)18-20-8-6-12-27-17-20/h4-9,12,17,21H,10-11,13-16,18H2,1-3H3
• InChIKey: ZTDLIIASWWVGRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(1-methylpiperidin-4-yl)acetamide
• 别名: N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-(1-methyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.557655
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7179352
• LogD (pH = 7.4): 0.093399175
• Log P: 1.2747737
• 摩尔折射率: 127.1786 cm^3
• 极化性: 49.123974 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.34
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6