N-cyclopropyl-4-methoxy-3-({1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 685627
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(nnc(o1)C)CN1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1nnc(o1)C)C(=O)NC1CC1
• InChI: InChI=1S/C20H26N4O4/c1-13-22-23-19(27-13)12-24-9-7-16(8-10-24)28-18-11-14(3-6-17(18)26-2)20(25)21-15-4-5-15/h3,6,11,15-16H,4-5,7-10,12H2,1-2H3,(H,21,25)
• InChIKey: JBHGLWMDAXSFPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-3-({1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-3-({1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: N-cyclopropyl-4-methoxy-3-({1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.807402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8738828
• LogD (pH = 7.4): 0.07992647
• Log P: 0.12673433
• 摩尔折射率: 104.9277 cm^3
• 极化性: 39.516712 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.88
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7