N'-(4-methylphenyl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]propanediamide

• ChemBase编号: 666938
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: [C@H]1([C@@H](N2CCCCC2)COC1)NC(=O)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C19H27N3O3/c1-14-5-7-15(8-6-14)20-18(23)11-19(24)21-16-12-25-13-17(16)22-9-3-2-4-10-22/h5-8,16-17H,2-4,9-13H2,1H3,(H,20,23)(H,21,24)/t16-,17-/m0/s1
• InChIKey: BNBCIRYOQRCDAP-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N'-(4-methylphenyl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]propanediamide
• IUPAC传统名: N'-(4-methylphenyl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]propanediamide
• 别名: N-(4-methylphenyl)-N'-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]malonamide

理论计算性质

JChem

• Acid pKa: 13.080021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6127252
• LogD (pH = 7.4): 1.1447248
• Log P: 1.8033838
• 摩尔折射率: 97.6012 cm^3
• 极化性: 37.364445 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.96
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5