N-{4-[(methylcarbamoyl)methyl]phenyl}-4-(oxan-4-yl)piperazine-1-carboxamide

• ChemBase编号: 830420
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(N1CCN(CC1)C1CCOCC1)Nc1ccc(CC(=O)NC)cc1
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)NC(=O)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H28N4O3/c1-20-18(24)14-15-2-4-16(5-3-15)21-19(25)23-10-8-22(9-11-23)17-6-12-26-13-7-17/h2-5,17H,6-14H2,1H3,(H,20,24)(H,21,25)
• InChIKey: XRVAKQXPUOIAOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(methylcarbamoyl)methyl]phenyl}-4-(oxan-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-{4-[(methylcarbamoyl)methyl]phenyl}-4-(oxan-4-yl)piperazine-1-carboxamide
• 别名: N-{4-[2-(methylamino)-2-oxoethyl]phenyl}-4-(tetrahydro-2H-pyran-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.389269
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.094894
• LogD (pH = 7.4): -0.36282444
• Log P: 0.1875502
• 摩尔折射率: 101.9432 cm^3
• 极化性: 38.580326 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.66
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4