N-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide

• ChemBase编号: 765082
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: C1(=O)N(c2cc(NC(=O)N3CCN(CC3)C3CCOCC3)ccc2)CCN1C
• Canonical SMILES: O=C(N1CCN(CC1)C1CCOCC1)Nc1cccc(c1)N1CCN(C1=O)C
• InChI: InChI=1S/C20H29N5O3/c1-22-7-12-25(20(22)27)18-4-2-3-16(15-18)21-19(26)24-10-8-23(9-11-24)17-5-13-28-14-6-17/h2-4,15,17H,5-14H2,1H3,(H,21,26)
• InChIKey: UWRFMLOOCWVLFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide
• 别名: N-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-4-(tetrahydro-2H-pyran-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0975373
• LogD (pH = 7.4): -0.36729452
• Log P: 0.17712654
• 摩尔折射率: 108.3967 cm^3
• 极化性: 40.831394 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.0
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 3