N-cyclopropyl-2-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}acetamide

• ChemBase编号: 550953
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(C1CN(CC(=O)NC2CC2)CCC1)c1cc(OC(C)C)ccc1
• Canonical SMILES: O=C(NC1CC1)CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C20H28N2O3/c1-14(2)25-18-7-3-5-15(11-18)20(24)16-6-4-10-22(12-16)13-19(23)21-17-8-9-17/h3,5,7,11,14,16-17H,4,6,8-10,12-13H2,1-2H3,(H,21,23)
• InChIKey: IVZRSSCAZIURFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}acetamide
• IUPAC传统名: N-cyclopropyl-2-[3-(3-isopropoxybenzoyl)piperidin-1-yl]acetamide
• 别名: N-cyclopropyl-2-[3-(3-isopropoxybenzoyl)piperidin-1-yl]acetamide

理论计算性质

JChem

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.973113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87239736
• LogD (pH = 7.4): 2.060603
• Log P: 2.1494195
• 摩尔折射率: 97.6784 cm^3
• 极化性: 38.11461 Å^3

Provided by Chembridge

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.45