N-[2-methyl-5-({[1-(oxolan-2-ylmethyl)piperidin-4-yl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 856623
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(Nc1cc(NC(=O)CC)c(cc1)C)NC1CCN(CC2OCCC2)CC1
• Canonical SMILES: CCC(=O)Nc1cc(ccc1C)NC(=O)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C21H32N4O3/c1-3-20(26)24-19-13-17(7-6-15(19)2)23-21(27)22-16-8-10-25(11-9-16)14-18-5-4-12-28-18/h6-7,13,16,18H,3-5,8-12,14H2,1-2H3,(H,24,26)(H2,22,23,27)
• InChIKey: BOFWYQDBBJUYHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-5-({[1-(oxolan-2-ylmethyl)piperidin-4-yl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N-[2-methyl-5-({[1-(oxolan-2-ylmethyl)piperidin-4-yl]carbamoyl}amino)phenyl]propanamide
• 别名: N-{2-methyl-5-[({[1-(tetrahydrofuran-2-ylmethyl)piperidin-4-yl]amino}carbonyl)amino]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.515476
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.91642284
• LogD (pH = 7.4): 0.82577693
• Log P: 1.9981495
• 摩尔折射率: 112.7313 cm^3
• 极化性: 42.171597 Å^3
• 极化表面积: 82.7 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: 4
• 质子供体: 3
• Log P: 2.12
• LOG S: -3.84
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6