N-tert-butyl-5-chloro-2-({1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 406853
• 分子式: C21H29ClN4O2
• 平均质量: 404.93356
• 单一同位素质量: 404.19790387
• SMILES: c1(C(=O)NC(C)(C)C)c(OC2CCN(Cc3nc(c[nH]3)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NC(C)(C)C)OC1CCN(CC1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C21H29ClN4O2/c1-14-12-23-19(24-14)13-26-9-7-16(8-10-26)28-18-6-5-15(22)11-17(18)20(27)25-21(2,3)4/h5-6,11-12,16H,7-10,13H2,1-4H3,(H,23,24)(H,25,27)
• InChIKey: BNVOUEZSHBCQCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-5-chloro-2-({1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-tert-butyl-5-chloro-2-({1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: N-(tert-butyl)-5-chloro-2-({1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 13.6710205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1642567
• LogD (pH = 7.4): 2.3006418
• Log P: 2.385241
• 摩尔折射率: 112.0437 cm^3
• 极化性: 43.09489 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 3.02
• LOG S: -5.19
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6