3-(2,5-dioxoimidazolidin-4-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 554552
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1NC(=O)NC1=O)Cc1ccncc1
• InChI: InChI=1S/C18H25N5O3/c1-22-10-6-14(7-11-22)23(12-13-4-8-19-9-5-13)16(24)3-2-15-17(25)21-18(26)20-15/h4-5,8-9,14-15H,2-3,6-7,10-12H2,1H3,(H2,20,21,25,26)
• InChIKey: NBKLIBHLGFFQNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.664705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0069876
• LogD (pH = 7.4): -2.1502907
• Log P: -1.2574042
• 摩尔折射率: 95.8528 cm^3
• 极化性: 37.10341 Å^3
• 极化表面积: 94.64 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: 2
• Log P: -1.22
• LOG S: -0.79
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 6