4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]benzamide

• ChemBase编号: 416845
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N[C@@H]2[C@@H](N3CCCCC3)COC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C20H28N4O3/c1-14-5-6-15(11-17(14)24-10-7-21-20(24)26)19(25)22-16-12-27-13-18(16)23-8-3-2-4-9-23/h5-6,11,16,18H,2-4,7-10,12-13H2,1H3,(H,21,26)(H,22,25)/t16-,18-/m0/s1
• InChIKey: VDTDWSFCEDPWQP-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]benzamide
• 别名: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-[(3R*,4R*)-4-(1-piperidinyl)tetrahydro-3-furanyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.85867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0510372
• LogD (pH = 7.4): 0.6604163
• Log P: 1.15141
• 摩尔折射率: 103.2336 cm^3
• 极化性: 39.408005 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: 1.5
• LOG S: -3.2
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4