2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-imidazol-2-ylmethyl)benzamide

• ChemBase编号: 331548
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: c1(C(=O)NCc2ncc[nH]2)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1ncc[nH]1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H21ClN4O3/c1-12(24)23-8-4-14(5-9-23)26-16-3-2-13(19)10-15(16)18(25)22-11-17-20-6-7-21-17/h2-3,6-7,10,14H,4-5,8-9,11H2,1H3,(H,20,21)(H,22,25)
• InChIKey: UQPYHCXDCMZORR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-imidazol-2-ylmethyl)benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-imidazol-2-ylmethyl)benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-(1H-imidazol-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.572027
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20648941
• LogD (pH = 7.4): 0.4017824
• Log P: 0.4268056
• 摩尔折射率: 97.9178 cm^3
• 极化性: 37.393818 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.99
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5