N-cyclopropyl-4-methoxy-3-({1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 681039
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n(ccn1)C)CN1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1nccn1C)C(=O)NC1CC1
• InChI: InChI=1S/C21H28N4O3/c1-24-12-9-22-20(24)14-25-10-7-17(8-11-25)28-19-13-15(3-6-18(19)27-2)21(26)23-16-4-5-16/h3,6,9,12-13,16-17H,4-5,7-8,10-11,14H2,1-2H3,(H,23,26)
• InChIKey: FSIKDQDGAHQDAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-3-({1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-3-({1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: N-cyclopropyl-4-methoxy-3-({1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.807402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.05822849
• LogD (pH = 7.4): 1.0365567
• Log P: 1.1274359
• 摩尔折射率: 107.4129 cm^3
• 极化性: 41.1758 Å^3
• 极化表面积: 68.62 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -3.85
• 极化表面积: 68.62 Å^2