3-chloro-4-{[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide

• ChemBase编号: 477314
• 分子式: C19H25ClN4O3
• 平均质量: 392.8798
• 单一同位素质量: 392.16151836
• SMILES: n1c([nH]cc1)CN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C19H25ClN4O3/c1-26-11-8-23-19(25)14-2-3-17(16(20)12-14)27-15-4-9-24(10-5-15)13-18-21-6-7-22-18/h2-3,6-7,12,15H,4-5,8-11,13H2,1H3,(H,21,22)(H,23,25)
• InChIKey: VFOYRPMABXCWFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-chloro-4-{[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• 别名: 3-chloro-4-{[1-(1H-imidazol-2-ylmethyl)-4-piperidinyl]oxy}-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.614558
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0654351
• LogD (pH = 7.4): 1.0740454
• Log P: 1.1529357
• 摩尔折射率: 104.6901 cm^3
• 极化性: 40.236416 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.84
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7