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

• ChemBase编号: 357446
• 分子式: C20H25ClN4O3
• 平均质量: 404.8905
• 单一同位素质量: 404.16151836
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N(Cc1nccn1C)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H25ClN4O3/c1-14(26)25-9-6-16(7-10-25)28-18-5-4-15(21)12-17(18)20(27)24(3)13-19-22-8-11-23(19)2/h4-5,8,11-12,16H,6-7,9-10,13H2,1-3H3
• InChIKey: MRULRWUGBRGWQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32543394
• LogD (pH = 7.4): 0.8564868
• Log P: 0.8741577
• 摩尔折射率: 107.7112 cm^3
• 极化性: 40.97835 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.25
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5