5-methyl-3-[2-(morpholin-4-yl)ethyl]-5-{1-[2-(naphthalen-1-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 444334
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2c3c(ccc2)cccc3)CC1)C)CCN1CCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(C)NC(=O)N(C1=O)CCN1CCOCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H34N4O4/c1-27(25(33)31(26(34)28-27)14-13-29-15-17-35-18-16-29)22-9-11-30(12-10-22)24(32)19-21-7-4-6-20-5-2-3-8-23(20)21/h2-8,22H,9-19H2,1H3,(H,28,34)
• InChIKey: WLKYQERFYKCJGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[2-(morpholin-4-yl)ethyl]-5-{1-[2-(naphthalen-1-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-3-[2-(morpholin-4-yl)ethyl]-5-{1-[2-(naphthalen-1-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-methyl-3-[2-(4-morpholinyl)ethyl]-5-[1-(1-naphthylacetyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.658417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0597907
• LogD (pH = 7.4): 1.7351915
• Log P: 1.7564397
• 摩尔折射率: 133.2074 cm^3
• 极化性: 52.790493 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 3.01
• LOG S: -4.16
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6