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

• ChemBase编号: 858612
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2nc(c[nH]2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1[nH]cc(n1)C)C(=O)NC1CC1
• InChI: InChI=1S/C21H28N4O3/c1-14-12-22-20(23-14)13-25-9-7-16(8-10-25)28-19-11-17(27-2)5-6-18(19)21(26)24-15-3-4-15/h5-6,11-12,15-16H,3-4,7-10,13H2,1-2H3,(H,22,23)(H,24,26)
• InChIKey: UCHNOURFZGYSSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.842409
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18406485
• LogD (pH = 7.4): 0.95086765
• Log P: 1.03513
• 摩尔折射率: 107.1077 cm^3
• 极化性: 41.181194 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -4.0
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6